oxytocin, Trp(2)-

(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-(1H-indol-3-ylmethyl)-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: 2-Trp-oxytocin|Oxytocin, trp(2)-|Oxytocin, tryptophan(2)-|Oxytocin, 2-L-tryptophan-|(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-(1H-indol-3-ylmethyl)-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,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2s)-butan-2-yl]-16-(1h-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo1,2-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	C45H67N13O11S2
Molecular Weight	1029.4524 g/mol
LogP	-2.8329
Topological Polar Surface Area	395.09 Ų
Hydrogen Bond Donors	12
Hydrogen Bond Acceptors	14
Rotatable Bonds	17
Exact Mass	1029.4524
Monoisotopic Mass	1029.4524
Heavy Atoms	71
Complexity	2297.7158

Chemical Identifiers

CAS Number	37883-08-2
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=CNC3=CC=CC=C32)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N