(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C31H37Cl2N3O6S — CID 125091722

About (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125091722) has the molecular formula C31H37Cl2N3O6S and a molecular weight of 650.63 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125091722
• Molecular Formula: C31H37Cl2N3O6S
• Molecular Weight: 650.63 g/mol
• Exact Mass: 649.18
• IUPAC Name: (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C31H37Cl2N3O6S/c1-31(2,3)34-30(38)27(17-21-10-8-7-9-11-21)35(19-22-12-14-24(32)25(33)16-22)29(37)20-36(43(6,39)40)26-18-23(41-4)13-15-28(26)42-5/h7-16,18,27H,17,19-20H2,1-6H3,(H,34,38)/t27-/m1/s1
• InChIKey: JHGVGZQQMGMSRI-HHHXNRCGSA-N
• XLogP: 5.33
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125091722) is (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.

What is the InChIKey of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is JHGVGZQQMGMSRI-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H37Cl2N3O6S/c1-31(2,3)34-30(38)27(17-21-10-8-7-9-11-21)35(19-22-12-14-24(32)25(33)16-22)29(37)20-36(43(6,39)40)26-18-23(41-4)13-15-28(26)42-5/h7-16,18,27H,17,19-20H2,1-6H3,(H,34,38)/t27-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 650.63 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125091722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).