(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C35H36Cl2FN3O4S — CID 125084568

About (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125084568) has the molecular formula C35H36Cl2FN3O4S and a molecular weight of 684.66 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125084568
• Molecular Formula: C35H36Cl2FN3O4S
• Molecular Weight: 684.66 g/mol
• Exact Mass: 683.18
• IUPAC Name: (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2ccccc2F)cc1
• InChI: InChI=1S/C35H36Cl2FN3O4S/c1-24-14-17-27(18-15-24)46(44,45)41(31-13-9-8-12-30(31)38)23-33(42)40(22-26-16-19-28(36)29(37)20-26)32(34(43)39-35(2,3)4)21-25-10-6-5-7-11-25/h5-20,32H,21-23H2,1-4H3,(H,39,43)/t32-/m1/s1
• InChIKey: COQQNTRFDLIHPZ-JGCGQSQUSA-N
• XLogP: 7.19
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.66
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125084568) is (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2ccccc2F)cc1.

What is the InChIKey of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is COQQNTRFDLIHPZ-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H36Cl2FN3O4S/c1-24-14-17-27(18-15-24)46(44,45)41(31-13-9-8-12-30(31)38)23-33(42)40(22-26-16-19-28(36)29(37)20-26)32(34(43)39-35(2,3)4)21-25-10-6-5-7-11-25/h5-20,32H,21-23H2,1-4H3,(H,39,43)/t32-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 684.66 g/mol, XLogP of 7.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125084568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).