3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide

C31H35F2N3O4S — CID 142194732

About 3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide

3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide (PubChem CID 142194732) has the molecular formula C31H35F2N3O4S and a molecular weight of 583.70 g/mol. Its IUPAC name is 3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide
• PubChem CID: 142194732
• Molecular Formula: C31H35F2N3O4S
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.23
• IUPAC Name: 3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide
• SMILES: Cc1ccccc1CNC(=O)CN(CSC(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C31H35F2N3O4S/c1-20(2)41-19-36(18-28(37)34-17-23-12-8-7-9-21(23)3)31(40)29(38)27(13-22-10-5-4-6-11-22)35-30(39)24-14-25(32)16-26(33)15-24/h4-12,14-16,20,27,29,38H,13,17-19H2,1-3H3,(H,34,37)(H,35,39)/t27-,29-/m0/s1
• InChIKey: KAGCGPWJEPCBQJ-YTMVLYRLSA-N
• XLogP: 4.22
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide?

The IUPAC name of 3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide (CID 142194732) is 3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide.

What is the SMILES notation for 3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide?

The canonical SMILES for 3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide is Cc1ccccc1CNC(=O)CN(CSC(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(F)cc(F)c1.

What is the InChIKey of 3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide?

The InChIKey is KAGCGPWJEPCBQJ-YTMVLYRLSA-N. The full InChI is InChI=1S/C31H35F2N3O4S/c1-20(2)41-19-36(18-28(37)34-17-23-12-8-7-9-21(23)3)31(40)29(38)27(13-22-10-5-4-6-11-22)35-30(39)24-14-25(32)16-26(33)15-24/h4-12,14-16,20,27,29,38H,13,17-19H2,1-3H3,(H,34,37)(H,35,39)/t27-,29-/m0/s1.

What are the key properties of 3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide?

3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide has a molecular weight of 583.70 g/mol, XLogP of 4.22, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 142194732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).