(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C38H41Cl2N3O4S2 — CID 125068898

About (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125068898) has the molecular formula C38H41Cl2N3O4S2 and a molecular weight of 738.80 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125068898
• Molecular Formula: C38H41Cl2N3O4S2
• Molecular Weight: 738.80 g/mol
• Exact Mass: 737.19
• IUPAC Name: (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C38H41Cl2N3O4S2/c1-27-13-16-31(17-14-27)43(49(46,47)33-20-18-32(48-2)19-21-33)26-37(44)42(25-29-15-22-34(39)35(40)23-29)36(24-28-9-5-3-6-10-28)38(45)41-30-11-7-4-8-12-30/h3,5-6,9-10,13-23,30,36H,4,7-8,11-12,24-26H2,1-2H3,(H,41,45)/t36-/m1/s1
• InChIKey: BBWOQVMVGGVJCX-PSXMRANNSA-N
• XLogP: 8.31
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.80
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125068898) is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1.

What is the InChIKey of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is BBWOQVMVGGVJCX-PSXMRANNSA-N. The full InChI is InChI=1S/C38H41Cl2N3O4S2/c1-27-13-16-31(17-14-27)43(49(46,47)33-20-18-32(48-2)19-21-33)26-37(44)42(25-29-15-22-34(39)35(40)23-29)36(24-28-9-5-3-6-10-28)38(45)41-30-11-7-4-8-12-30/h3,5-6,9-10,13-23,30,36H,4,7-8,11-12,24-26H2,1-2H3,(H,41,45)/t36-/m1/s1.

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

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 738.80 g/mol, XLogP of 8.31, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125068898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).