Atosiban

(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

Also Known As: Atosiban|Atosiban acetate|Atosibanum|Tractocile|Antocin|deTVT|dTVT|Atosiban (Standard)|Atosiban [USAN:INN]|dE-TVT|Atosibanum [INN-Latin]|Atosiban (USAN/INN)|d(TVT)|Atosiban [USAN:INN:BAN]|Rwj 22164|CAP 476|ORF 22164|KST-1B9482|HY-17572R|AN-7535|CS-3116|1-({(4r,7s,13s,16r)-7-(2-amino-2-oxoethyl)-13-[(2s)-butan-2-yl]-16-(4-ethoxybenzyl)-10-[(1r)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-l-prolyl-l-ornithylglycinamide|1-Deamino-2D-tyr-(OEt)-4-thr-8-orn-oxytocin|1-deamino-2-Tyr(OEt)-4-Thr-8-Orn-oxytocin|(Mpa(1),D-Tyr(Et)2,Thr(4),Orn(8))oxytocin|(Mpa(1)-D-Tyr(Et)(2)-Thr(4)-Orn(8))-oxytocin|BRD-A85261566-001-01-7|BRD-A85261566-001-02-5|oxytocin, 1-deamino-(O-Et-Tyr)(2)-Thr(4)-Orn(8)-

Molecular Formula	C43H67N11O12S2
Molecular Weight	993.4412 g/mol
LogP	-3.04
Topological Polar Surface Area	365.67 Ų
Hydrogen Bond Donors	11
Hydrogen Bond Acceptors	15
Rotatable Bonds	18
Exact Mass	993.4412
Heavy Atoms	68
Complexity	1945.7

Chemical Identifiers

CAS Number	90779-69-4
SMILES	CC[C@H](C)[C@H]1C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O