N-[3-butylsulfonyl-1-[[2,3-dihydroxy-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide

C23H38N4O7S — CID 142205162

About N-[3-butylsulfonyl-1-[[2,3-dihydroxy-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[3-butylsulfonyl-1-[[2,3-dihydroxy-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 142205162) has the molecular formula C23H38N4O7S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[3-butylsulfonyl-1-[[2,3-dihydroxy-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-butylsulfonyl-1-[[2,3-dihydroxy-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 142205162
• Molecular Formula: C23H38N4O7S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.25
• IUPAC Name: N-[3-butylsulfonyl-1-[[2,3-dihydroxy-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)NCC(O)C(O)C(C)C(=O)NCC(C)C
• InChI: InChI=1S/C23H38N4O7S/c1-5-6-10-35(33,34)14-18(27-22(31)17-8-7-9-24-12-17)23(32)26-13-19(28)20(29)16(4)21(30)25-11-15(2)3/h7-9,12,15-16,18-20,28-29H,5-6,10-11,13-14H2,1-4H3,(H,25,30)(H,26,32)(H,27,31)
• InChIKey: HCCFZEAXSCKGBC-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 174.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-butylsulfonyl-1-[[2,3-dihydroxy-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 142205162) is N-[3-butylsulfonyl-1-[[2,3-dihydroxy-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-butylsulfonyl-1-[[2,3-dihydroxy-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)NCC(O)C(O)C(C)C(=O)NCC(C)C.

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

The InChIKey is HCCFZEAXSCKGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O7S/c1-5-6-10-35(33,34)14-18(27-22(31)17-8-7-9-24-12-17)23(32)26-13-19(28)20(29)16(4)21(30)25-11-15(2)3/h7-9,12,15-16,18-20,28-29H,5-6,10-11,13-14H2,1-4H3,(H,25,30)(H,26,32)(H,27,31).

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

N-[3-butylsulfonyl-1-[[2,3-dihydroxy-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 514.65 g/mol, XLogP of -0.36, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-butylsulfonyl-1-[[2,3-dihydroxy-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142205162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).