oxytocin, 1-penicillamyl-Leu(2)-

1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-20,20-dimethyl-16-(2-methylpropyl)-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: OXPL|1-Penicillamyl-2-leu-oxytocin|Oxytocin, 1-penicillamyl-leu(2)-|Oxytocin, 1-penicillamyl-leucine(2)-|KST-1B8685|Oxytocin, 1-(3-mercapto-L-valine)-2-L-leucine-|Oxytocin,1-(3-mercapto-L-valine)-2-L-leucine- (9CI)|1-{[(4r,7s,10s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2s)-butan-2-yl]-20,20-dimethyl-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}prolyl-l-leucylglycinamide|1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-20,20-dimethyl-16-(2-methylpropyl)-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	C42H72N12O11S2
Molecular Weight	984.48846 g/mol
LogP	-1.9
Topological Polar Surface Area	430.0 Ų
Hydrogen Bond Donors	11
Hydrogen Bond Acceptors	14
Rotatable Bonds	17
Exact Mass	984.48846
Monoisotopic Mass	984.48846
Heavy Atoms	67
Complexity	1840.0

Chemical Identifiers

CAS Number	80-54-6
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)CC(C)C)N)(C)C)C(=O)N2CCCC2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
InChIKey	VYJJNCPBSHEQPK-PUNYTLGJSA-N