Molecule ID: 71517234

IUPAC Name: (3R)-4-amino-3-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid

Description: The molecule is a hexapeptide consisting of N-{[3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]carbonyl}glycine, D-arginine, glycine, D-alpha-aspartic acid, D-alpha-aspartic acid, and D-alpha-aspartic 1-amide residues coupled in sequence. An angiotensin II type 2 receptor agonist. It has a role as an angiotensin receptor agonist. It is a biaryl, an oligopeptide, a member of benzamides, a member of 1,3-thiazoles and a member of pyrazoles.

SMILES: Cc1nc(N=C(O)c2ccccc2)sc1-c1cc(C(=O)NCC(O)=N[C@H](CCCNC(=N)N)C(O)=NCC(O)=N[C@H](CC(=O)O)C(O)=N[C@H](CC(=O)O)C(O)=N[C@H](CC(=O)O)C(=N)O)n[nH]1

SELFIES: [C][C][N][=C][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=C][C][=C][C][Branch2][=Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=N][O][=N][NH1][Ring2][Branch1][Ring1]

InChI: InChI=1S/C37H46N14O14S/c1-16-29(66-37(44-16)49-31(61)17-6-3-2-4-7-17)19-10-23(51-50-19)33(63)43-14-24(52)45-18(8-5-9-41-36(39)40)32(62)42-15-25(53)46-21(12-27(56)57)34(64)48-22(13-28(58)59)35(65)47-20(30(38)60)11-26(54)55/h2-4,6-7,10,18,20-22H,5,8-9,11-15H2,1H3,(H2,38,60)(H,42,62)(H,43,63)(H,45,52)(H,46,53)(H,47,65)(H,48,64)(H,50,51)(H,54,55)(H,56,57)(H,58,59)(H4,39,40,41)(H,44,49,61)/t18-,20-,21-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 493.0 Ų
- LogP: -4.4