EINECS 226-074-6

(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

Also Known As: EINECS 226-074-6|methyl n-(tert-butoxycarbonyl)-l-tryptophyl-l-methionyl-l-|A-aspartyl-l-phenylalaninate|1-Methyl N-(N-(N-(N-((tert-butoxy)carbonyl)-L-tryptophyl)-L-methionyl)-L-alpha-aspartyl)-3-phenyl-L-alaninate|(3S)-3-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid|(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid|(6S,9S,12S)-4,7,10-Trihydroxy-12-(hydroxy{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]imino}methyl)-6-[(1H-indol-3-yl)methyl]-2,2-dimethyl-9-[2-(methylsulfanyl)ethyl]-3-oxa-5,8,11-triazatetradeca-4,7,10-trien-14-oic acid|4,7,10-Trihydroxy-12-{hydroxy[(1-methoxy-1-oxo-3-phenylpropan-2-yl)imino]methyl}-6-[(1H-indol-3-yl)methyl]-2,2-dimethyl-9-[2-(methylsulfanyl)ethyl]-3-oxa-5,8,11-triazatetradeca-4,7,10-trien-14-oic acid

Molecular Formula	C35H45N5O9S
Molecular Weight	711.2938 g/mol
LogP	2.7
Topological Polar Surface Area	205.02 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	9
Rotatable Bonds	17
Exact Mass	711.2938
Heavy Atoms	50
Complexity	1639.9

Chemical Identifiers

CAS Number	5262-09-9
SMILES	CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC