(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide

C31H36Cl2FN3O5S — CID 125058157

About (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide

(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide (PubChem CID 125058157) has the molecular formula C31H36Cl2FN3O5S and a molecular weight of 652.62 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide
• PubChem CID: 125058157
• Molecular Formula: C31H36Cl2FN3O5S
• Molecular Weight: 652.62 g/mol
• Exact Mass: 651.17
• IUPAC Name: (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide
• SMILES: CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C31H36Cl2FN3O5S/c1-6-28(30(39)35-31(3,4)5)36(19-21-8-17-26(32)27(33)18-21)29(38)20-37(23-11-9-22(34)10-12-23)43(40,41)25-15-13-24(14-16-25)42-7-2/h8-18,28H,6-7,19-20H2,1-5H3,(H,35,39)/t28-/m1/s1
• InChIKey: OXQJHYAZPOXPJP-MUUNZHRXSA-N
• XLogP: 6.45
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.62
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide (CID 125058157) is (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1.

What is the InChIKey of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide?

The InChIKey is OXQJHYAZPOXPJP-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H36Cl2FN3O5S/c1-6-28(30(39)35-31(3,4)5)36(19-21-8-17-26(32)27(33)18-21)29(38)20-37(23-11-9-22(34)10-12-23)43(40,41)25-15-13-24(14-16-25)42-7-2/h8-18,28H,6-7,19-20H2,1-5H3,(H,35,39)/t28-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide?

(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide has a molecular weight of 652.62 g/mol, XLogP of 6.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125058157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).