Molecule ID: 21778201

IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[(2-methoxyacetyl)amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Description: The molecule is a polypeptide isolated from a marine sponge Theonella sp. and has been found to inhibit the growth of P388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent.

SMILES: CC[C@@H](C)[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)N(C)C(=O)[C@H](CC(=N)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc1ccccc1)N=C(O)COC

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

InChI: InChI=1S/C72H112N16O16/c1-15-44(8)60(86(13)66(97)54(39-56(74)90)83(10)69(100)58(42(4)5)84(11)64(95)49(78-57(91)40-104-14)36-45-25-18-16-19-26-45)70(101)85(12)59(43(6)7)68(99)82(9)53(35-41(2)3)63(94)80-48(38-55(73)89)61(92)81-50(37-46-27-20-17-21-28-46)65(96)88-34-24-31-52(88)67(98)87-33-23-30-51(87)62(93)79-47(71(102)103)29-22-32-77-72(75)76/h16-21,25-28,41-44,47-54,58-60H,15,22-24,29-40H2,1-14H3,(H2,73,89)(H2,74,90)(H,78,91)(H,79,93)(H,80,94)(H,81,92)(H,102,103)(H4,75,76,77)/t44-,47+,48+,49-,50-,51+,52+,53+,54+,58+,59+,60+/m1/s1

Molecular Properties:
- Polar Surface Area: 456.0 Ų
- LogP: 1.9