(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C35H38FN3O4S — CID 125065454

About (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125065454) has the molecular formula C35H38FN3O4S and a molecular weight of 615.77 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 125065454
• Molecular Formula: C35H38FN3O4S
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.26
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C35H38FN3O4S/c1-25(2)37-35(41)33(22-28-11-7-5-8-12-28)38(23-29-15-17-30(36)18-16-29)34(40)24-39(31-20-26(3)19-27(4)21-31)44(42,43)32-13-9-6-10-14-32/h5-21,25,33H,22-24H2,1-4H3,(H,37,41)/t33-/m1/s1
• InChIKey: DNNWUNVXTYQSLN-MGBGTMOVSA-N
• XLogP: 5.80
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125065454) is (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is DNNWUNVXTYQSLN-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H38FN3O4S/c1-25(2)37-35(41)33(22-28-11-7-5-8-12-28)38(23-29-15-17-30(36)18-16-29)34(40)24-39(31-20-26(3)19-27(4)21-31)44(42,43)32-13-9-6-10-14-32/h5-21,25,33H,22-24H2,1-4H3,(H,37,41)/t33-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 615.77 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125065454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).