oxytocin, homo-Ser(4)-

(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-(2-hydroxyethyl)-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]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Also Known As: 4-Homo-ser-oxytocin|Oxytocin, homo-ser(4)-|Oxytocin, homoserine(4)-|Oxytocin, 4-L-homoserine-|KST-1B8123|1-{[(4r,7s,10s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2s)-butan-2-yl]-16-(4-hydroxybenzyl)-10-(2-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-l-prolyl-l-leucylglycinamide|(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-(2-hydroxyethyl)-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]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Molecular Formula	C42H65N11O12S2
Molecular Weight	979.42554 g/mol
LogP	-2.1
Topological Polar Surface Area	427.0 Ų
Hydrogen Bond Donors	12
Hydrogen Bond Acceptors	15
Rotatable Bonds	16
Exact Mass	979.42554
Monoisotopic Mass	979.42554
Heavy Atoms	67
Complexity	1770.0

Chemical Identifiers

CAS Number	7255-85-8
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](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCO
InChIKey	XNCNOMALMZWZFT-YXGDSMJCSA-N