C=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c2cc(Br)ccc21
SMILES: C=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c2cc(Br)ccc21

Molecular Processing

Molecular formula
C27H35BrN2O4
Molecular weight
531.49
Exact mass
530.178
XLogP
5.22
TPSA
79.82
H-bond donors
3
H-bond acceptors
5
Rotatable bonds
10
Heavy atoms
34
Rings
3
Aromatic rings
2
Saturated rings
0
Aliphatic rings
1
Stereo centers
4
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.444
Molar refractivity
137.7

Supplementary Information

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