Molecule ID: 146026567

IUPAC Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-azaniumyl-1-[(2S)-2-[[(1S)-1-carboxylato-4-(diaminomethylideneazaniumyl)butyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoate

Description: The molecule is a peptide zwitterion that is the dizwitterionic form of neurotensin (1-8) having both carboxy groups deprotonated and the side-chains of L-lysyl and L-arginine protonated. It is the major species at pH 7.3. It is a tautomer of a neurotensin (1-8).

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)=N[C@@H](CCCNC(=N)N)C(=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][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O]

InChI: InChI=1S/C46H71N13O14/c1-24(2)21-31(56-38(65)27-14-16-36(62)52-27)40(67)57-32(22-25-10-12-26(60)13-11-25)41(68)53-28(15-17-37(63)64)39(66)58-33(23-35(48)61)42(69)54-29(7-3-4-18-47)44(71)59-20-6-9-34(59)43(70)55-30(45(72)73)8-5-19-51-46(49)50/h10-13,24,27-34,60H,3-9,14-23,47H2,1-2H3,(H2,48,61)(H,52,62)(H,53,68)(H,54,69)(H,55,70)(H,56,65)(H,57,67)(H,58,66)(H,63,64)(H,72,73)(H4,49,50,51)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

Molecular Properties:
- Polar Surface Area: 461.0 Ų
- LogP: -4.1