Molecule ID: 53477579

IUPAC Name: N-[2-[2-[3-[[1-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-[(5-nitrofuran-2-carbonyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[1-[1-[1-[3-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]propanoyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxamide

Description: The molecule is a tetrapeptide that consists of four piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine bearing a polyether moiety at its carboxy terminus. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a tetrapeptide.

SMILES: N=C(O)CCOCCOCCOCCOCCOCCN=C(O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])o1)N=C(O)CCOCCOCCN=C(O)C1CCN(C(=O)C2CCN(C(=O)C3CCN(C(=O)C4CCN(C(=O)CCOCCOCCN=C(O)CCCc5c[nH]c6ccccc56)CC4)CC3)CC2)CC1

SELFIES: [N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][C][C][N][Branch2][#Branch1][C][C][=Branch1][C][=O][C][C][C][N][Branch2][=Branch1][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Branch1][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][#C][C][C][Ring2][Ring2][#Branch1][C][C][Ring2][Ring2][#C][C][C][Ring2][Branch1][#Branch1]

InChI: InChI=1S/C74H114N12O22/c75-64(87)21-36-99-44-48-105-50-52-107-53-51-106-49-47-104-41-27-79-70(92)62(9-3-4-24-77-71(93)63-11-12-68(108-63)86(97)98)81-66(89)22-37-100-42-45-103-40-26-78-69(91)55-13-30-83(31-14-55)73(95)57-17-34-85(35-18-57)74(96)58-19-32-84(33-20-58)72(94)56-15-28-82(29-16-56)67(90)23-38-101-43-46-102-39-25-76-65(88)10-5-6-59-54-80-61-8-2-1-7-60(59)61/h1-2,7-8,11-12,54-58,62,80H,3-6,9-10,13-53H2,(H2,75,87)(H,76,88)(H,77,93)(H,78,91)(H,79,92)(H,81,89)

Molecular Properties:
- Polar Surface Area: 428.0 Ų
- LogP: -1.3