(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide

C32H40FN3O4S — CID 100559716

About (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide

(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide (PubChem CID 100559716) has the molecular formula C32H40FN3O4S and a molecular weight of 581.75 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
• PubChem CID: 100559716
• Molecular Formula: C32H40FN3O4S
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.27
• IUPAC Name: (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
• SMILES: CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H40FN3O4S/c1-6-7-20-34-32(38)25(5)35(21-27-10-8-9-11-30(27)33)31(37)22-36(28-16-14-26(15-17-28)23(2)3)41(39,40)29-18-12-24(4)13-19-29/h8-19,23,25H,6-7,20-22H2,1-5H3,(H,34,38)/t25-/m0/s1
• InChIKey: OMDLRSXKMWIGIK-VWLOTQADSA-N
• XLogP: 5.79
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	5.79
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-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?

The IUPAC name of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide (CID 100559716) is (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide is CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?

The InChIKey is OMDLRSXKMWIGIK-VWLOTQADSA-N. The full InChI is InChI=1S/C32H40FN3O4S/c1-6-7-20-34-32(38)25(5)35(21-27-10-8-9-11-30(27)33)31(37)22-36(28-16-14-26(15-17-28)23(2)3)41(39,40)29-18-12-24(4)13-19-29/h8-19,23,25H,6-7,20-22H2,1-5H3,(H,34,38)/t25-/m0/s1.

What are the key properties of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?

(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide has a molecular weight of 581.75 g/mol, XLogP of 5.79, 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-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100559716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).