N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

C31H37ClFN3O4S — CID 100651000

About N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 100651000) has the molecular formula C31H37ClFN3O4S and a molecular weight of 602.17 g/mol. Its IUPAC name is N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
• PubChem CID: 100651000
• Molecular Formula: C31H37ClFN3O4S
• Molecular Weight: 602.17 g/mol
• Exact Mass: 601.22
• IUPAC Name: N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
• InChI: InChI=1S/C31H37ClFN3O4S/c1-3-4-20-34-31(38)29(22-24-11-6-5-7-12-24)35(23-25-13-8-9-14-28(25)33)30(37)15-10-21-36(41(2,39)40)27-18-16-26(32)17-19-27/h5-9,11-14,16-19,29H,3-4,10,15,20-23H2,1-2H3,(H,34,38)/t29-/m1/s1
• InChIKey: KGWLHIXUCREOKK-GDLZYMKVSA-N
• XLogP: 5.58
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.17
LogP ≤ 5	5.58
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 N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?

The IUPAC name of N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (CID 100651000) is N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.

What is the SMILES notation for N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?

The canonical SMILES for N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.

What is the InChIKey of N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?

The InChIKey is KGWLHIXUCREOKK-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37ClFN3O4S/c1-3-4-20-34-31(38)29(22-24-11-6-5-7-12-24)35(23-25-13-8-9-14-28(25)33)30(37)15-10-21-36(41(2,39)40)27-18-16-26(32)17-19-27/h5-9,11-14,16-19,29H,3-4,10,15,20-23H2,1-2H3,(H,34,38)/t29-/m1/s1.

What are the key properties of N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?

N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 602.17 g/mol, XLogP of 5.58, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 100651000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).