Molecule ID: 25091923

IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(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-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid

Description: The molecule is a 12 amino acid peptide fragment of neurotensin. It has a role as a human metabolite. It is a conjugate base of a neurotensin (1-12)(1+).

SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]1CCC(O)=N1)C(=O)O

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

InChI: InChI=1S/C72H110N20O19/c1-5-39(4)58(70(110)111)90-65(105)51(36-41-19-23-43(94)24-20-41)89-67(107)54-16-11-33-92(54)69(109)48(14-9-31-80-72(77)78)84-59(99)44(13-8-30-79-71(75)76)83-66(106)53-15-10-32-91(53)68(108)47(12-6-7-29-73)85-64(104)52(37-55(74)95)88-61(101)46(26-28-57(97)98)82-63(103)50(35-40-17-21-42(93)22-18-40)87-62(102)49(34-38(2)3)86-60(100)45-25-27-56(96)81-45/h17-24,38-39,44-54,58,93-94H,5-16,25-37,73H2,1-4H3,(H2,74,95)(H,81,96)(H,82,103)(H,83,106)(H,84,99)(H,85,104)(H,86,100)(H,87,102)(H,88,101)(H,89,107)(H,90,105)(H,97,98)(H,110,111)(H4,75,76,79)(H4,77,78,80)/t39-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1

Molecular Properties:
- Polar Surface Area: 645.0 Ų
- LogP: -4.8