Molecule ID: 122391262

IUPAC Name: (2R)-2-[(1R)-2-[[(5S)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-5-[[(2R)-2-[(2R)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]pentyl]amino]-6-[[(2R)-2-[(2R)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2R)-2-[(2R)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2R)-2-[(2R)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2R)-2-[(2R)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2R)-2-[(2R)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2R)-2-[(2R)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Description: The molecule is an oligopeptide that is octa-L-lysine (Lys-Lys-Lys-Lys-Lys-Lys-Lys-Lys) in which each lysine residue is substituted on the epsilon-nitrogen by a benzylpenicilloyl group; used in skin-testing for penicillin allergy.

SMILES: CC1(C)S[C@H]([C@H](N=C(O)Cc2ccccc2)C(O)=NCCCC[C@H](N=C(O)[C@H](CCCCN=C(O)[C@@H](N=C(O)Cc2ccccc2)[C@@H]2NC(C(=O)O)C(C)(C)S2)N=C(O)[C@H](CCCCN=C(O)[C@@H](N=C(O)Cc2ccccc2)[C@@H]2NC(C(=O)O)C(C)(C)S2)N=C(O)[C@H](CCCCN=C(O)[C@@H](N=C(O)Cc2ccccc2)[C@@H]2NC(C(=O)O)C(C)(C)S2)N=C(O)[C@H](CCCCN=C(O)[C@@H](N=C(O)Cc2ccccc2)[C@@H]2NC(C(=O)O)C(C)(C)S2)N=C(O)[C@H](CCCCN=C(O)[C@@H](N=C(O)Cc2ccccc2)[C@@H]2NC(C(=O)O)C(C)(C)S2)N=C(O)[C@H](CCCCN=C(O)[C@@H](N=C(O)Cc2ccccc2)[C@@H]2NC(C(=O)O)C(C)(C)S2)N=C(O)[C@@H](N)CCCCN=C(O)[C@@H](N=C(O)Cc2ccccc2)[C@@H]2NC(C(=O)O)C(C)(C)S2)C(=O)O)NC1C(=O)O

SELFIES: [C][C][Branch1][C][C][S][C@H1][Branch3][Ring1][N][=Branch1][C@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][C][C][C@H1][Branch3][Ring1][#Branch2][C][N][=C][Branch1][C][O][C@H1][Branch2][Ring2][#C][C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2][N][=C][Branch1][C][O][C@H1][Branch2][Ring2][#C][C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2][N][=C][Branch1][C][O][C@H1][Branch2][Ring2][#C][C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2][N][=C][Branch1][C][O][C@H1][Branch2][Ring2][#C][C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2][N][=C][Branch1][C][O][C@H1][Branch2][Ring2][#C][C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2][N][=C][Branch1][C][O][C@H1][Branch2][Ring2][#C][C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2][C][=Branch1][C][=O][O][N][C][Ring2][P][=N][C][=Branch1][C][=O][O]

InChI: InChI=1S/C176H242N32O41S8/c1-169(2)129(161(234)235)201-152(250-169)121(193-113(209)89-97-57-25-17-26-58-97)144(224)178-81-49-41-73-105(177)137(217)186-106(74-42-50-82-179-145(225)122(153-202-130(162(236)237)170(3,4)251-153)194-114(210)90-98-59-27-18-28-60-98)138(218)187-107(75-43-51-83-180-146(226)123(154-203-131(163(238)239)171(5,6)252-154)195-115(211)91-99-61-29-19-30-62-99)139(219)188-108(76-44-52-84-181-147(227)124(155-204-132(164(240)241)172(7,8)253-155)196-116(212)92-100-63-31-20-32-64-100)140(220)189-109(77-45-53-85-182-148(228)125(156-205-133(165(242)243)173(9,10)254-156)197-117(213)93-101-65-33-21-34-66-101)141(221)190-110(78-46-54-86-183-149(229)126(157-206-134(166(244)245)174(11,12)255-157)198-118(214)94-102-67-35-22-36-68-102)142(222)191-111(79-47-55-87-184-150(230)127(158-207-135(167(246)247)175(13,14)256-158)199-119(215)95-103-69-37-23-38-70-103)143(223)192-112(160(232)233)80-48-56-88-185-151(231)128(159-208-136(168(248)249)176(15,16)257-159)200-120(216)96-104-71-39-24-40-72-104/h17-40,57-72,105-112,121-136,152-159,201-208H,41-56,73-96,177H2,1-16H3,(H,178,224)(H,179,225)(H,180,226)(H,181,227)(H,182,228)(H,183,229)(H,184,230)(H,185,231)(H,186,217)(H,187,218)(H,188,219)(H,189,220)(H,190,221)(H,191,222)(H,192,223)(H,193,209)(H,194,210)(H,195,211)(H,196,212)(H,197,213)(H,198,214)(H,199,215)(H,200,216)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)/t105-,106-,107-,108-,109-,110-,111-,112-,121+,122+,123+,124+,125+,126+,127+,128+,129?,130?,131?,132?,133?,134?,135?,136?,152+,153+,154+,155+,156+,157+,158+,159+/m0/s1

Molecular Properties:
- Polar Surface Area: 1330.0 Ų
- LogP: -11.8