(2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C36H39Cl2N3O4S — CID 100596846

About (2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100596846) has the molecular formula C36H39Cl2N3O4S and a molecular weight of 680.70 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100596846
• Molecular Formula: C36H39Cl2N3O4S
• Molecular Weight: 680.70 g/mol
• Exact Mass: 679.20
• IUPAC Name: (2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C36H39Cl2N3O4S/c1-4-5-20-39-36(43)34(22-28-11-7-6-8-12-28)40(24-29-13-9-10-27(3)21-29)35(42)25-41(30-16-19-32(37)33(38)23-30)46(44,45)31-17-14-26(2)15-18-31/h6-19,21,23,34H,4-5,20,22,24-25H2,1-3H3,(H,39,43)/t34-/m1/s1
• InChIKey: JYTVEEUOZKGKKP-UUWRZZSWSA-N
• XLogP: 7.36
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.70
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100596846) is (2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is JYTVEEUOZKGKKP-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H39Cl2N3O4S/c1-4-5-20-39-36(43)34(22-28-11-7-6-8-12-28)40(24-29-13-9-10-27(3)21-29)35(42)25-41(30-16-19-32(37)33(38)23-30)46(44,45)31-17-14-26(2)15-18-31/h6-19,21,23,34H,4-5,20,22,24-25H2,1-3H3,(H,39,43)/t34-/m1/s1.

What are the key properties of (2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 680.70 g/mol, XLogP of 7.36, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100596846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).