(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide

C32H37Cl2N3O5S — CID 125053452

About (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide

(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide (PubChem CID 125053452) has the molecular formula C32H37Cl2N3O5S and a molecular weight of 646.64 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
• PubChem CID: 125053452
• Molecular Formula: C32H37Cl2N3O5S
• Molecular Weight: 646.64 g/mol
• Exact Mass: 645.18
• IUPAC Name: (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
• SMILES: CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C32H37Cl2N3O5S/c1-4-42-26-16-18-27(19-17-26)43(40,41)37(25-14-12-22(2)13-15-25)21-31(38)36(20-28-29(33)10-7-11-30(28)34)23(3)32(39)35-24-8-5-6-9-24/h7,10-19,23-24H,4-6,8-9,20-21H2,1-3H3,(H,35,39)/t23-/m1/s1
• InChIKey: GTAVRYNYLAAFDA-HSZRJFAPSA-N
• XLogP: 6.37
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?

The IUPAC name of (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide (CID 125053452) is (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1.

What is the InChIKey of (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?

The InChIKey is GTAVRYNYLAAFDA-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H37Cl2N3O5S/c1-4-42-26-16-18-27(19-17-26)43(40,41)37(25-14-12-22(2)13-15-25)21-31(38)36(20-28-29(33)10-7-11-30(28)34)23(3)32(39)35-24-8-5-6-9-24/h7,10-19,23-24H,4-6,8-9,20-21H2,1-3H3,(H,35,39)/t23-/m1/s1.

What are the key properties of (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?

(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide has a molecular weight of 646.64 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125053452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).