N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

C37H48F2N4O7S2 — CID 20764322

About N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 20764322) has the molecular formula C37H48F2N4O7S2 and a molecular weight of 762.94 g/mol. Its IUPAC name is N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 20764322
• Molecular Formula: C37H48F2N4O7S2
• Molecular Weight: 762.94 g/mol
• Exact Mass: 762.29
• IUPAC Name: N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CCCC(CCC)S(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C(SCCOC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C37H48F2N4O7S2/c1-4-10-30(11-5-2)52(48,49)24-32(43-35(45)27-14-9-15-40-23-27)36(46)42-31(20-26-18-28(38)21-29(39)19-26)33(44)34(51-17-16-50-3)37(47)41-22-25-12-7-6-8-13-25/h6-9,12-15,18-19,21,23,30-34,44H,4-5,10-11,16-17,20,22,24H2,1-3H3,(H,41,47)(H,42,46)(H,43,45)
• InChIKey: ASCYECWECSNKTN-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 163.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.94
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 20764322) is N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCC(CCC)S(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C(SCCOC)C(=O)NCc1ccccc1.

What is the InChIKey of N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is ASCYECWECSNKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F2N4O7S2/c1-4-10-30(11-5-2)52(48,49)24-32(43-35(45)27-14-9-15-40-23-27)36(46)42-31(20-26-18-28(38)21-29(39)19-26)33(44)34(51-17-16-50-3)37(47)41-22-25-12-7-6-8-13-25/h6-9,12-15,18-19,21,23,30-34,44H,4-5,10-11,16-17,20,22,24H2,1-3H3,(H,41,47)(H,42,46)(H,43,45).

What are the key properties of N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 762.94 g/mol, XLogP of 3.99, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 20764322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).