Mage A4 (230-239)

(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Also Known As: HY-P10491|TP2728|MAGE A4 (230-239)|(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Molecular Formula	C48H73N15O17
Molecular Weight	1131.5309 g/mol
LogP	-6.4
Topological Polar Surface Area	533.0 Ų
Hydrogen Bond Donors	18
Hydrogen Bond Acceptors	20
Rotatable Bonds	35
Exact Mass	1131.5309
Monoisotopic Mass	1131.5309
Heavy Atoms	80
Complexity	2190.0

Chemical Identifiers

CAS Number	252875-61-9
SMILES	C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)CN)O
InChIKey	TVOBFJFQPGDIPA-GVRYAKSGSA-N