(3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide

C32H34F2N4O3S — CID 59914122

About (3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide

(3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide (PubChem CID 59914122) has the molecular formula C32H34F2N4O3S and a molecular weight of 592.71 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide
• PubChem CID: 59914122
• Molecular Formula: C32H34F2N4O3S
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.23
• IUPAC Name: (3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide
• SMILES: C[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2(C)C)c1ccc(F)cc1
• InChI: InChI=1S/C32H34F2N4O3S/c1-21(22-5-7-23(33)8-6-22)17-31(39)38(20-30-35-15-16-37(30)4)25-11-14-28-27(18-25)29(19-32(28,2)3)36-42(40,41)26-12-9-24(34)10-13-26/h5-16,18,21,29,36H,17,19-20H2,1-4H3/t21-,29+/m0/s1
• InChIKey: JIZIJWBIRKTFES-KCWXNJEJSA-N
• XLogP: 6.13
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide?

The IUPAC name of (3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide (CID 59914122) is (3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide.

What is the SMILES notation for (3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide?

The canonical SMILES for (3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide is C[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2(C)C)c1ccc(F)cc1.

What is the InChIKey of (3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide?

The InChIKey is JIZIJWBIRKTFES-KCWXNJEJSA-N. The full InChI is InChI=1S/C32H34F2N4O3S/c1-21(22-5-7-23(33)8-6-22)17-31(39)38(20-30-35-15-16-37(30)4)25-11-14-28-27(18-25)29(19-32(28,2)3)36-42(40,41)26-12-9-24(34)10-13-26/h5-16,18,21,29,36H,17,19-20H2,1-4H3/t21-,29+/m0/s1.

What are the key properties of (3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide?

(3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide has a molecular weight of 592.71 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,1-dimethyl-2,3-dihydroinden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide is sourced from PubChem (CID 59914122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).