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

C32H48N4O7S — CID 23577891

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

N-[3-butylsulfonyl-1-[[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 23577891) has the molecular formula C32H48N4O7S and a molecular weight of 632.82 g/mol. Its IUPAC name is N-[3-butylsulfonyl-1-[[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-butylsulfonyl-1-[[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 23577891
• Molecular Formula: C32H48N4O7S
• Molecular Weight: 632.82 g/mol
• Exact Mass: 632.32
• IUPAC Name: N-[3-butylsulfonyl-1-[[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)NC(Cc1ccccc1)C(O)C(O)C(C(=O)NCC(C)C)C(C)C
• InChI: InChI=1S/C32H48N4O7S/c1-6-7-16-44(42,43)20-26(36-30(39)24-14-11-15-33-19-24)31(40)35-25(17-23-12-9-8-10-13-23)28(37)29(38)27(22(4)5)32(41)34-18-21(2)3/h8-15,19,21-22,25-29,37-38H,6-7,16-18,20H2,1-5H3,(H,34,41)(H,35,40)(H,36,39)
• InChIKey: IJTBHBDJNMMINU-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 174.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.82
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-butylsulfonyl-1-[[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 23577891) is N-[3-butylsulfonyl-1-[[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-butylsulfonyl-1-[[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)NC(Cc1ccccc1)C(O)C(O)C(C(=O)NCC(C)C)C(C)C.

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

The InChIKey is IJTBHBDJNMMINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O7S/c1-6-7-16-44(42,43)20-26(36-30(39)24-14-11-15-33-19-24)31(40)35-25(17-23-12-9-8-10-13-23)28(37)29(38)27(22(4)5)32(41)34-18-21(2)3/h8-15,19,21-22,25-29,37-38H,6-7,16-18,20H2,1-5H3,(H,34,41)(H,35,40)(H,36,39).

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

N-[3-butylsulfonyl-1-[[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 632.82 g/mol, XLogP of 1.89, 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-[[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 23577891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).