(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide

C36H39Cl2N3O5S — CID 100623217

About (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100623217) has the molecular formula C36H39Cl2N3O5S and a molecular weight of 696.70 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100623217
• Molecular Formula: C36H39Cl2N3O5S
• Molecular Weight: 696.70 g/mol
• Exact Mass: 695.20
• IUPAC Name: (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C36H39Cl2N3O5S/c1-3-5-22-39-36(43)34(24-27-10-7-6-8-11-27)40(25-28-12-9-13-30(38)23-28)35(42)26-41(31-16-18-32(19-17-31)46-4-2)47(44,45)33-20-14-29(37)15-21-33/h6-21,23,34H,3-5,22,24-26H2,1-2H3,(H,39,43)/t34-/m0/s1
• InChIKey: MRDGRMJYDZMBRP-UMSFTDKQSA-N
• XLogP: 7.14
• 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	7.14
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 (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 100623217) is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is MRDGRMJYDZMBRP-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H39Cl2N3O5S/c1-3-5-22-39-36(43)34(24-27-10-7-6-8-11-27)40(25-28-12-9-13-30(38)23-28)35(42)26-41(31-16-18-32(19-17-31)46-4-2)47(44,45)33-20-14-29(37)15-21-33/h6-21,23,34H,3-5,22,24-26H2,1-2H3,(H,39,43)/t34-/m0/s1.

What are the key properties of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide?

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 696.70 g/mol, XLogP of 7.14, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100623217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).