Nombre: (R)-(−)-3-[3-(1-tert-butylcarbonylmethyl-2-oxo-5-cyclohexyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl)ureido]benzoic acid monohydrate
SMILES:
CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.OMolecular Processing
Molecular formula
C29H38N4O6
Molecular weight
538.65
Exact mass
538.2791
XLogP
3.85
TPSA
150.55
H-bond donors
3
H-bond acceptors
5
Rotatable bonds
6
Heavy atoms
39
Rings
4
Aromatic rings
2
Saturated rings
1
Aliphatic rings
2
Stereo centers
1
Undefined stereo
0
Formal charge
0
Heteroatoms
10
Covalent units
2
Fraction Csp3
0.448
Molar refractivity
150.43
Supplementary Information
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