deaminotocinamide, Ser(4)-

(2S)-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-oxopropanoyl]amino]butanediamide

Also Known As: 4-Ser-deaminotocinamide|Deaminotocinamide, ser(4)-|Deaminotocinamide, serine(4)-|n-(3-sulfanylpropanoyl)-l-tyrosyl-l-isoleucyl-3-oxo-l-alanyl-l-asparaginyl-l-cysteinamide|(2S)-2-{[(2R)-1-Hydroxy-2-{[(2S,3S)-1-hydroxy-2-({(2S)-1-hydroxy-3-(4-hydroxyphenyl)-2-[(1-hydroxy-3-sulfanylpropylidene)amino]propylidene}amino)-3-methylpentylidene]amino}-3-oxopropylidene]amino}-N~1~-[(2R)-1-hydroxy-1-imino-3-sulfanylpropan-2-yl]butanediimidic acid|(2S)-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-oxopropanoyl]amino]butanediamide|2-[(1-Hydroxy-2-{[1-hydroxy-2-({1-hydroxy-3-(4-hydroxyphenyl)-2-[(1-hydroxy-3-sulfanylpropylidene)amino]propylidene}amino)-3-methylpentylidene]amino}-3-oxopropylidene)amino]-N~1~-(1-hydroxy-1-imino-3-sulfanylpropan-2-yl)butanediimidic acid|N-(3-Mercapto-1-oxopropyl)-L-tyrosyl-L-isoleucyl- L-seryl-L-asparaginyl-L-cysteinamide, cyclic (1-5)- disulfide|N-(3-Mercapto-1-oxopropyl)-L-tyrosyl-L-isoleucyl-L-seryl-L-asparaginyl-L-cysteinamide, cyclic (1-5)-disulfide

Molecular Formula	C28H41N7O9S2
Molecular Weight	683.2407 g/mol
LogP	-1.6
Topological Polar Surface Area	271.0 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	11
Rotatable Bonds	20
Exact Mass	683.2407
Monoisotopic Mass	683.2407
Heavy Atoms	46
Complexity	1110.0

Chemical Identifiers

CAS Number	5845-67-0
SMILES	CC[C@H](C)[C@@H](C(=O)N[C@@H](C=O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CCS
InChIKey	NUBUSLAGZCIWQO-BVRLQDJESA-N