(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C37H41Cl2N3O4S — CID 100690810

About (2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100690810) has the molecular formula C37H41Cl2N3O4S and a molecular weight of 694.73 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100690810
• Molecular Formula: C37H41Cl2N3O4S
• Molecular Weight: 694.73 g/mol
• Exact Mass: 693.22
• IUPAC Name: (2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C37H41Cl2N3O4S/c1-5-6-20-40-37(44)35(23-29-10-8-7-9-11-29)41(24-30-15-19-33(38)34(39)22-30)36(43)25-42(31-16-14-27(3)28(4)21-31)47(45,46)32-17-12-26(2)13-18-32/h7-19,21-22,35H,5-6,20,23-25H2,1-4H3,(H,40,44)/t35-/m0/s1
• InChIKey: IRUPZFQWIOWKBO-DHUJRADRSA-N
• XLogP: 7.67
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.73
LogP ≤ 5	7.67
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 (2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100690810) is (2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is IRUPZFQWIOWKBO-DHUJRADRSA-N. The full InChI is InChI=1S/C37H41Cl2N3O4S/c1-5-6-20-40-37(44)35(23-29-10-8-7-9-11-29)41(24-30-15-19-33(38)34(39)22-30)36(43)25-42(31-16-14-27(3)28(4)21-31)47(45,46)32-17-12-26(2)13-18-32/h7-19,21-22,35H,5-6,20,23-25H2,1-4H3,(H,40,44)/t35-/m0/s1.

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

(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 694.73 g/mol, XLogP of 7.67, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100690810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).