Dicarbaoxytocin

(2S)-1-[(2S,8S,11S,14S,19S)-19-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Also Known As: Dicarbaoxytocin|1,6-Dicarbaoxytocin|Oxytocin, 1,6-dicarba-|KST-1A9491|(1,6alpha,alpha'-Diaminosuberic acid)oxytocin|(1,6 alpha,alpha'-diaminosuberic acid)oxytocin|1-{[(2s,8s,11s,14s,19s)-19-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2s)-butan-2-yl]-2-(4-hydroxybenzyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentaazacycloicosan-14-yl]carbonyl}-l-prolyl-l-leucylglycinamide|(2S)-1-[(2S,8S,11S,14S,19S)-19-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Molecular Formula	C45H70N12O12
Molecular Weight	970.5236 g/mol
LogP	-1.8
Topological Polar Surface Area	400.0 Ų
Hydrogen Bond Donors	12
Hydrogen Bond Acceptors	13
Rotatable Bonds	17
Exact Mass	970.5236
Monoisotopic Mass	970.5236
Heavy Atoms	69
Complexity	1860.0

Chemical Identifiers

CAS Number	7154-12-3
SMILES	CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC[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)CCC(=O)N
InChIKey	JLEPSDCBZXQFSL-SHEQQOOASA-N