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

C30H35Cl2N3O4S — CID 100635349

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

(2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100635349) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100635349
• Molecular Formula: C30H35Cl2N3O4S
• Molecular Weight: 604.60 g/mol
• Exact Mass: 603.17
• IUPAC Name: (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C30H35Cl2N3O4S/c1-4-5-17-33-30(37)28(18-23-9-7-6-8-10-23)34(20-24-12-14-25(31)15-13-24)29(36)21-35(40(3,38)39)26-16-11-22(2)27(32)19-26/h6-16,19,28H,4-5,17-18,20-21H2,1-3H3,(H,33,37)/t28-/m0/s1
• InChIKey: ISXDXKRAYRUDGB-NDEPHWFRSA-N
• XLogP: 5.62
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	5.62
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-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide (CID 100635349) is (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide.

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

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

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

The InChIKey is ISXDXKRAYRUDGB-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-4-5-17-33-30(37)28(18-23-9-7-6-8-10-23)34(20-24-12-14-25(31)15-13-24)29(36)21-35(40(3,38)39)26-16-11-22(2)27(32)19-26/h6-16,19,28H,4-5,17-18,20-21H2,1-3H3,(H,33,37)/t28-/m0/s1.

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

(2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 604.60 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100635349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).