Oxytocin, 1-(2-hydroxy-3-mercaptopropionic acid)-

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

Also Known As: Oxhmpa|KST-1B4028|1-(2-Hydroxy-3-mercaptopropionic acid)oxytocin|Oxytocin, 1-(2-hydroxy-3-mercaptopropionic acid)-|Oxytocin, 1-(L-2-hydroxy-3-mercaptopropanoic acid)-|Oxytocin,1-(L-2-hydroxy-3-mercaptopropanoic acid)- (9CI)|1-{[(4r,7s,10s,16s,19r)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2s)-butan-2-yl]-19-hydroxy-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-l-prolyl-l-leucylglycinamide|(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

Molecular Formula	C43H65N11O13S2
Molecular Weight	1007.4205 g/mol
LogP	-2.3
Topological Polar Surface Area	444.0 Ų
Hydrogen Bond Donors	12
Hydrogen Bond Acceptors	15
Rotatable Bonds	17
Exact Mass	1007.4205
Monoisotopic Mass	1007.4205
Heavy Atoms	69
Complexity	1870.0

Chemical Identifiers

CAS Number	4068-75-1
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)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
InChIKey	YPORZIRFDNUCBA-OMTOYRQASA-N