Oxypressin

(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-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: Oxypressin|3-Phe-oxytocin|[Phe3]oxytocin|[Phe3]OT|Oxytocin, phe(3)-|Oxytocin, phenylalanine(3)-|Oxytocin, 3-L-phenylalanine-|GTPL2178|Cys-tyr-phe-gln-asn-cys-pro-leu-glynh2|Cysteinyl-tyrosyl-phenylalanyl-glutaminyl-asparaginyl-cysteinyl-proly-leucyl-glycinamide|(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-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|(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)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	C46H64N12O12S2
Molecular Weight	1040.4208 g/mol
LogP	-2.3
Topological Polar Surface Area	450.0 Ų
Hydrogen Bond Donors	12
Hydrogen Bond Acceptors	15
Rotatable Bonds	17
Exact Mass	1040.4208
Monoisotopic Mass	1040.4208
Heavy Atoms	72
Complexity	1950.0

Chemical Identifiers

CAS Number	642-35-3
SMILES	CC(C)C[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N
InChIKey	WTHKESHUHBGMGM-DZCXQCEKSA-N