Oxytocin, 8-L-valine-

(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

Also Known As: 8-L-Valineoxytocin|Oxytocin, 8-L-valine-|KST-1B3724|1-{[(4r,7s,10s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2s)-butan-2-yl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-l-prolyl-l-valylglycinamide|(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

Molecular Formula	C42H64N12O12S2
Molecular Weight	992.42084 g/mol
LogP	-2.9
Topological Polar Surface Area	450.0 Ų
Hydrogen Bond Donors	12
Hydrogen Bond Acceptors	15
Rotatable Bonds	16
Exact Mass	992.42084
Monoisotopic Mass	992.42084
Heavy Atoms	68
Complexity	1850.0

Chemical Identifiers

CAS Number	376-65-8
SMILES	CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
InChIKey	VRTQMLCXRPRUQZ-PXEZDTFZSA-N