(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H39Cl2N3O5S — CID 100539280

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100539280) has the molecular formula C37H39Cl2N3O5S and a molecular weight of 708.71 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100539280
• Molecular Formula: C37H39Cl2N3O5S
• Molecular Weight: 708.71 g/mol
• Exact Mass: 707.20
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: COc1ccc(C)cc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C37H39Cl2N3O5S/c1-26-20-21-35(47-2)33(22-26)42(48(45,46)29-16-7-4-8-17-29)25-36(43)41(24-30-31(38)18-11-19-32(30)39)34(23-27-12-5-3-6-13-27)37(44)40-28-14-9-10-15-28/h3-8,11-13,16-22,28,34H,9-10,14-15,23-25H2,1-2H3,(H,40,44)/t34-/m0/s1
• InChIKey: FOWWRWXRXJZPRA-UMSFTDKQSA-N
• XLogP: 7.20
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.71
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100539280) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccc(C)cc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is FOWWRWXRXJZPRA-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H39Cl2N3O5S/c1-26-20-21-35(47-2)33(22-26)42(48(45,46)29-16-7-4-8-17-29)25-36(43)41(24-30-31(38)18-11-19-32(30)39)34(23-27-12-5-3-6-13-27)37(44)40-28-14-9-10-15-28/h3-8,11-13,16-22,28,34H,9-10,14-15,23-25H2,1-2H3,(H,40,44)/t34-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 708.71 g/mol, XLogP of 7.20, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100539280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).