Oxytocin, 4-L-asparagine-

1-[(7S,10S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-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: Aspartocin|Aspartocina|Aspartocine|Aspartocinum|4-Asparagine oxytocin|ENDURACIDIN|Aspartocin [USAN:INN]|Oxytocin, 4-L-asparagine-|Aspartocine [INN-French]|Aspartocinum [INN-Latin]|Aspartocina [INN-Spanish]|KST-1B4292|A 8999|1-{[(7s,10s,16s,19r)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2s)-butan-2-yl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}prolyl-l-leucylglycinamide|1-[(7S,10S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-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	C42H64N12O12S2
Molecular Weight	992.42084 g/mol
LogP	-4.0
Topological Polar Surface Area	399.53 Ų
Hydrogen Bond Donors	12
Hydrogen Bond Acceptors	15
Rotatable Bonds	16
Exact Mass	992.42084
Heavy Atoms	68
Complexity	2029.1

Chemical Identifiers

CAS Number	4117-65-1
SMILES	CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CC(=O)N