Molecule ID: 86289095

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

Description: The molecule is a twelve-membered oligopeptide comprising AcAsp, Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence.

SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CC(=O)O)N=C(C)O)[C@@H](C)O)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O)C(C)C

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

InChI: InChI=1S/C61H94N14O24/c1-8-30(4)49(74-60(97)50(32(6)76)75-51(88)31(5)65-52(89)35(16-12-13-25-62)68-57(94)41(27-47(86)87)66-33(7)77)58(95)64-28-43(79)67-40(26-34-14-10-9-11-15-34)56(93)70-38(19-23-45(82)83)55(92)73-48(29(2)3)59(96)71-36(17-21-42(63)78)53(90)69-37(18-22-44(80)81)54(91)72-39(61(98)99)20-24-46(84)85/h9-11,14-15,29-32,35-41,48-50,76H,8,12-13,16-28,62H2,1-7H3,(H2,63,78)(H,64,95)(H,65,89)(H,66,77)(H,67,79)(H,68,94)(H,69,90)(H,70,93)(H,71,96)(H,72,91)(H,73,92)(H,74,97)(H,75,88)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,98,99)/t30-,31-,32+,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-/m0/s1

Molecular Properties:
- Polar Surface Area: 625.0 Ų
- LogP: -6.5