Molecule ID: 121232678

IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[2-[2-[(4-amino-4-oxobutanoyl)amino]ethyl-[5-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethylsulfinyl]pentanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

Description: The molecule is a carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-Gly amino acid sequence is linked via its terminal glycine residue to the terminal amino group of a (2-{[2-(4-amino-4-oxobutanamido)ethyl]amino}ethyl)amino chain, to the -NH- group proximal to the amino-acid-linked amino group of which is also linked an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide unit via a 5-(ethylsulfinyl)pentanoyl chain.

SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CC(=N)O)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@H](C(O)=N[C@H](C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CO)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](C)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=NCC(O)=NCCN(CCN=C(O)CCC(=N)O)C(=O)CCCCS(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)C(C)C)C(C)C

SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@H1][Branch2][P][O][C][Branch1][C][O][=N][C@H1][Branch2][S][=N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][N][Branch1][#C][C][C][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][C][C][C][C][S][=Branch1][C][=O][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][Ring2][O][C][Branch1][C][C][C][C][Branch1][C][C][C]

InChI: InChI=1S/C120H183N31O40S/c1-59(2)45-73(139-102(171)70(121)50-87(124)159)104(173)140-75(46-64-17-10-9-11-18-64)105(174)136-71(31-32-85(122)157)103(172)147-94(61(5)6)115(184)148-93(60(3)4)114(183)144-77(49-67-53-129-58-134-67)108(177)143-79(52-89(126)161)110(179)145-80(55-152)111(180)141-76(48-66-25-29-69(156)30-26-66)106(175)142-78(51-88(125)160)109(178)137-72(19-14-35-132-120(127)128)116(185)151-39-16-21-83(151)113(182)135-62(7)101(170)138-74(47-65-23-27-68(155)28-24-65)107(176)146-81(56-153)117(186)150-38-15-20-82(150)112(181)133-54-91(163)131-37-41-149(40-36-130-90(162)34-33-86(123)158)92(164)22-12-13-43-192(187)44-42-188-118-99(169)100(96(166)84(57-154)190-118)191-119-98(168)97(167)95(165)63(8)189-119/h9-11,17-18,23-30,53,58-63,70-84,93-100,118-119,152-156,165-169H,12-16,19-22,31-52,54-57,121H2,1-8H3,(H2,122,157)(H2,123,158)(H2,124,159)(H2,125,160)(H2,126,161)(H,129,134)(H,130,162)(H,131,163)(H,133,181)(H,135,182)(H,136,174)(H,137,178)(H,138,170)(H,139,171)(H,140,173)(H,141,180)(H,142,175)(H,143,177)(H,144,183)(H,145,179)(H,146,176)(H,147,172)(H,148,184)(H4,127,128,132)/t62-,63-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,93-,94-,95-,96+,97+,98+,99+,100-,118+,119-,192?/m0/s1

Molecular Properties:
- Polar Surface Area: 1160.0 Ų
- LogP: -12.7