CC(C)(C)OC(=O)n1cnc(C[C@H](NC(=O)[C@H](Cc2ccccc2)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](F)C2CC2)c1
Name: (S)-α-[(S)-α-[(tert-butylsulphonyl)methyl]hydrocinnamamido]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-3-fluoro-2-hydroxypropyl]-1-Boc-imidazole-4-propionamide
SMILES: CC(C)(C)OC(=O)n1cnc(C[C@H](NC(=O)[C@H](Cc2ccccc2)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](F)C2CC2)c1

Molecular Processing

Molecular formula
C38H57FN4O7S
Molecular weight
732.96
Exact mass
732.3932
XLogP
5.33
TPSA
156.69
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
15
Heavy atoms
51
Rings
4
Aromatic rings
2
Saturated rings
2
Aliphatic rings
2
Stereo centers
5
Undefined stereo
0
Formal charge
0
Heteroatoms
13
Covalent units
1
Fraction Csp3
0.684
Molar refractivity
193.42

Supplementary Information

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