N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide

C27H31N5O5S — CID 91410163

About N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide

N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide (PubChem CID 91410163) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide
• PubChem CID: 91410163
• Molecular Formula: C27H31N5O5S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.20
• IUPAC Name: N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide
• SMILES: CC(C)CC(NC(=O)c1cccc2ncccc12)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
• InChI: InChI=1S/C27H31N5O5S/c1-18(2)16-23(31-26(34)20-8-5-10-21-19(20)9-6-14-28-21)27(35)30-22-11-7-15-32(17-24(22)33)38(36,37)25-12-3-4-13-29-25/h3-6,8-10,12-14,18,22-23H,7,11,15-17H2,1-2H3,(H,30,35)(H,31,34)/t22-,23?/m0/s1
• InChIKey: PEIDVNOSIVKHIP-NQCNTLBGSA-N
• XLogP: 2.31
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide?

The IUPAC name of N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide (CID 91410163) is N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide.

What is the SMILES notation for N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide?

The canonical SMILES for N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide is CC(C)CC(NC(=O)c1cccc2ncccc12)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O.

What is the InChIKey of N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide?

The InChIKey is PEIDVNOSIVKHIP-NQCNTLBGSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-18(2)16-23(31-26(34)20-8-5-10-21-19(20)9-6-14-28-21)27(35)30-22-11-7-15-32(17-24(22)33)38(36,37)25-12-3-4-13-29-25/h3-6,8-10,12-14,18,22-23H,7,11,15-17H2,1-2H3,(H,30,35)(H,31,34)/t22-,23?/m0/s1.

What are the key properties of N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide?

N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide is sourced from PubChem (CID 91410163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).