Molecule ID: 134825942

IUPAC Name: (2S)-1-[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

Description: The molecule is a 7 amino acid peptide fragment of neurotensin. It has a role as a human metabolite. It is a conjugate acid of a neurotensin (1-7)(1-).

SMILES: CC(C)C[C@H](N=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O

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

InChI: InChI=1S/C40H59N9O13/c1-21(2)18-27(46-34(55)24-12-14-32(52)43-24)36(57)47-28(19-22-8-10-23(50)11-9-22)37(58)44-25(13-15-33(53)54)35(56)48-29(20-31(42)51)38(59)45-26(6-3-4-16-41)39(60)49-17-5-7-30(49)40(61)62/h8-11,21,24-30,50H,3-7,12-20,41H2,1-2H3,(H2,42,51)(H,43,52)(H,44,58)(H,45,59)(H,46,55)(H,47,57)(H,48,56)(H,53,54)(H,61,62)/t24-,25-,26-,27-,28-,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 359.0 Ų
- LogP: -4.0