COC(=O)NC(C(=O)N1CC(C#N)CC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CC7(CC7)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
SMILES: COC(=O)NC(C(=O)N1CC(C#N)CC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CC7(CC7)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C

Molecular Processing

Molecular formula
C47H53N9O6
Molecular weight
840
Exact mass
839.4119
XLogP
7.51
TPSA
198.43
H-bond donors
4
H-bond acceptors
9
Rotatable bonds
11
Heavy atoms
62
Rings
8
Aromatic rings
5
Saturated rings
3
Aliphatic rings
3
Stereo centers
5
Undefined stereo
5
Formal charge
0
Heteroatoms
15
Covalent units
1
Fraction Csp3
0.426
Molar refractivity
231.79

Supplementary Information

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