(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide

C36H39Cl2N3O5S — CID 100702617

About (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100702617) has the molecular formula C36H39Cl2N3O5S and a molecular weight of 696.70 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100702617
• Molecular Formula: C36H39Cl2N3O5S
• Molecular Weight: 696.70 g/mol
• Exact Mass: 695.20
• IUPAC Name: (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
• InChI: InChI=1S/C36H39Cl2N3O5S/c1-3-4-22-39-36(43)34(23-27-12-7-5-8-13-27)40(24-31-32(37)16-11-17-33(31)38)35(42)25-41(47(2,44)45)29-18-20-30(21-19-29)46-26-28-14-9-6-10-15-28/h5-21,34H,3-4,22-26H2,1-2H3,(H,39,43)/t34-/m1/s1
• InChIKey: CAYCKGBYYKMXGX-UUWRZZSWSA-N
• XLogP: 6.89
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.70
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 100702617) is (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O.

What is the InChIKey of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is CAYCKGBYYKMXGX-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H39Cl2N3O5S/c1-3-4-22-39-36(43)34(23-27-12-7-5-8-13-27)40(24-31-32(37)16-11-17-33(31)38)35(42)25-41(47(2,44)45)29-18-20-30(21-19-29)46-26-28-14-9-6-10-15-28/h5-21,34H,3-4,22-26H2,1-2H3,(H,39,43)/t34-/m1/s1.

What are the key properties of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide?

(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 696.70 g/mol, XLogP of 6.89, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100702617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).