N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide

C32H46F2N4O7S — CID 23577936

About N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 23577936) has the molecular formula C32H46F2N4O7S and a molecular weight of 668.80 g/mol. Its IUPAC name is N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 23577936
• Molecular Formula: C32H46F2N4O7S
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.31
• IUPAC Name: N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C(O)C(C(=O)NCC(C)C)C(C)C
• InChI: InChI=1S/C32H46F2N4O7S/c1-6-7-11-46(44,45)18-26(38-30(41)22-9-8-10-35-17-22)31(42)37-25(14-21-12-23(33)15-24(34)13-21)28(39)29(40)27(20(4)5)32(43)36-16-19(2)3/h8-10,12-13,15,17,19-20,25-29,39-40H,6-7,11,14,16,18H2,1-5H3,(H,36,43)(H,37,42)(H,38,41)
• InChIKey: YXYIVSYCMFPCEK-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 174.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 23577936) is N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C(O)C(C(=O)NCC(C)C)C(C)C.

What is the InChIKey of N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is YXYIVSYCMFPCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F2N4O7S/c1-6-7-11-46(44,45)18-26(38-30(41)22-9-8-10-35-17-22)31(42)37-25(14-21-12-23(33)15-24(34)13-21)28(39)29(40)27(20(4)5)32(43)36-16-19(2)3/h8-10,12-13,15,17,19-20,25-29,39-40H,6-7,11,14,16,18H2,1-5H3,(H,36,43)(H,37,42)(H,38,41).

What are the key properties of N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 668.80 g/mol, XLogP of 2.17, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 23577936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).