Molecule ID: 70678898

IUPAC Name: (2S,3aS,7aS)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Description: The molecule is a ten-membered synthetic oligopeptide consisting of D-Arg, Arg, Pro, Hyp, Gly, Thi, Ser, D-Tic, Oic, and Arg residues joined in sequrence. A bradykinin receptor antagonist used as its acetate salt for the treatment of acute attacks of hereditary angioedema in adult patients. It has a role as a peptidomimetic, a beta-adrenergic antagonist and a bradykinin receptor antagonist.

SMILES: N=C(N)NCCC[C@@H](N)C(O)=N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(O)=NCC(O)=N[C@@H](Cc1cccs1)C(O)=N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(O)=N[C@@H](CCCNC(=N)N)C(=N)O)C[C@@H]2CCCC[C@@H]21

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

InChI: InChI=1S/C59H90N20O12S/c60-37(14-5-19-68-57(62)63)49(84)74-39(16-7-21-70-59(66)67)53(88)76-22-8-18-43(76)55(90)78-30-35(81)26-44(78)51(86)71-28-47(82)72-40(27-36-13-9-23-92-36)50(85)75-41(31-80)54(89)77-29-34-12-2-1-10-32(34)24-46(77)56(91)79-42-17-4-3-11-33(42)25-45(79)52(87)73-38(48(61)83)15-6-20-69-58(64)65/h1-2,9-10,12-13,23,33,35,37-46,80-81H,3-8,11,14-22,24-31,60H2,(H2,61,83)(H,71,86)(H,72,82)(H,73,87)(H,74,84)(H,75,85)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1

Molecular Properties:
- Polar Surface Area: 558.0 Ų
- LogP: -4.8