(2S)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

C29H32Cl2FN3O4S — CID 100658359

About (2S)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100658359) has the molecular formula C29H32Cl2FN3O4S and a molecular weight of 608.56 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100658359
• Molecular Formula: C29H32Cl2FN3O4S
• Molecular Weight: 608.56 g/mol
• Exact Mass: 607.15
• IUPAC Name: (2S)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C29H32Cl2FN3O4S/c1-3-4-16-33-29(37)27(17-21-8-6-5-7-9-21)34(19-22-10-13-24(32)14-11-22)28(36)20-35(40(2,38)39)26-15-12-23(30)18-25(26)31/h5-15,18,27H,3-4,16-17,19-20H2,1-2H3,(H,33,37)/t27-/m0/s1
• InChIKey: RIXISHGBGAHFKC-MHZLTWQESA-N
• XLogP: 5.45
• 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	608.56
LogP ≤ 5	5.45
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-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100658359) is (2S)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O.

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

The InChIKey is RIXISHGBGAHFKC-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32Cl2FN3O4S/c1-3-4-16-33-29(37)27(17-21-8-6-5-7-9-21)34(19-22-10-13-24(32)14-11-22)28(36)20-35(40(2,38)39)26-15-12-23(30)18-25(26)31/h5-15,18,27H,3-4,16-17,19-20H2,1-2H3,(H,33,37)/t27-/m0/s1.

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

(2S)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 608.56 g/mol, XLogP of 5.45, 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-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100658359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).