(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C32H36Cl3N3O4S — CID 125070275

About (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125070275) has the molecular formula C32H36Cl3N3O4S and a molecular weight of 665.08 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125070275
• Molecular Formula: C32H36Cl3N3O4S
• Molecular Weight: 665.08 g/mol
• Exact Mass: 663.15
• IUPAC Name: (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccccc1CN(C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C32H36Cl3N3O4S/c1-22-11-9-10-14-24(22)20-37(31(39)21-38(43(2,41)42)29-19-27(34)26(33)18-28(29)35)30(17-23-12-5-3-6-13-23)32(40)36-25-15-7-4-8-16-25/h3,5-6,9-14,18-19,25,30H,4,7-8,15-17,20-21H2,1-2H3,(H,36,40)/t30-/m1/s1
• InChIKey: CWFXZUMIOSLXQH-SSEXGKCCSA-N
• XLogP: 6.81
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.08
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125070275) is (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1.

What is the InChIKey of (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is CWFXZUMIOSLXQH-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H36Cl3N3O4S/c1-22-11-9-10-14-24(22)20-37(31(39)21-38(43(2,41)42)29-19-27(34)26(33)18-28(29)35)30(17-23-12-5-3-6-13-23)32(40)36-25-15-7-4-8-16-25/h3,5-6,9-14,18-19,25,30H,4,7-8,15-17,20-21H2,1-2H3,(H,36,40)/t30-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 665.08 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125070275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).