Molecule ID: 146026568

IUPAC Name: (3S)-3-azaniumyl-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxylato-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-4-oxobutanoate

Description: The molecule is a peptide zwitterion that is the dizwitterionic form of angiotensin (1-9) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. It has a role as a human metabolite, an antihypertensive agent, a cardioprotective agent and a rat metabolite. It is a tautomer of an angiotensin (1-9).

SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][Ring1][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][Branch2][Ring1][P][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][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C56H78N16O13/c1-5-31(4)46(71-50(79)40(22-33-15-17-36(73)18-16-33)67-52(81)45(30(2)3)70-48(77)38(13-9-19-62-56(58)59)65-47(76)37(57)25-44(74)75)53(82)68-41(23-34-26-60-28-63-34)54(83)72-20-10-14-43(72)51(80)66-39(21-32-11-7-6-8-12-32)49(78)69-42(55(84)85)24-35-27-61-29-64-35/h6-8,11-12,15-18,26-31,37-43,45-46,73H,5,9-10,13-14,19-25,57H2,1-4H3,(H,60,63)(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,82)(H,69,78)(H,70,77)(H,71,79)(H,74,75)(H,84,85)(H4,58,59,62)/t31-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1

Molecular Properties:
- Polar Surface Area: 476.0 Ų
- LogP: -0.9