名称: (S)-2-({(S)-6-(2-Acetylamino-4-methyl-thiazole-5-sulfonyl)-3-[4-(3,4-dichloro-benzyloxy)-phenyl]-2-oxo-2,3,5,6,7,8-hexahydro-1H-4-oxa-1,6-diaza-anthracene-7-carbonyl}-amino)-3-(4′-cyano-biphenyl-4-yl)-propionic acid methyl ester
SMILES:
COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1S(=O)(=O)c1sc(NC(C)=O)nc1C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3Molecular Processing
Molecular formula
C48H40Cl2N6O9S2
Molecular weight
979.92
Exact mass
978.1675
XLogP
7.92
TPSA
206.12
H-bond donors
3
H-bond acceptors
12
Rotatable bonds
13
Heavy atoms
67
Rings
8
Aromatic rings
6
Saturated rings
0
Aliphatic rings
2
Stereo centers
3
Undefined stereo
1
Formal charge
0
Heteroatoms
19
Covalent units
1
Fraction Csp3
0.208
Molar refractivity
251.3
Supplementary Information
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