Molecule ID: 53477577

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

Description: The molecule is a tripeptide that consists of a glycine residue flanked by two 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. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a tripeptide.

SMILES: N=C(O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])o1)N=C(O)CCOCCOCCN=C(O)C1CCN(C(=O)CN=C(O)C2CCN(C(=O)CCOCCOCCN=C(O)CCCc3c[nH]c4ccccc34)CC2)CC1

SELFIES: [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][Branch2][C][=Branch1][C][=O][C][N][=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][O]

InChI: InChI=1S/C51H74N10O15/c52-48(66)41(9-3-4-19-54-51(69)42-11-12-47(76-42)61(70)71)58-44(63)17-26-72-30-32-75-29-21-55-49(67)36-15-24-60(25-16-36)46(65)35-57-50(68)37-13-22-59(23-14-37)45(64)18-27-73-31-33-74-28-20-53-43(62)10-5-6-38-34-56-40-8-2-1-7-39(38)40/h1-2,7-8,11-12,34,36-37,41,56H,3-6,9-10,13-33,35H2,(H2,52,66)(H,53,62)(H,54,69)(H,55,67)(H,57,68)(H,58,63)

Molecular Properties:
- Polar Surface Area: 341.0 Ų
- LogP: -0.3