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

C27H31N5O5S — CID 59045864

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

N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide (PubChem CID 59045864) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
• PubChem CID: 59045864
• Molecular Formula: C27H31N5O5S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.20
• IUPAC Name: N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
• SMILES: CC(C)C[C@@H](NC(=O)c1cnc2ccccc2c1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
• InChI: InChI=1S/C27H31N5O5S/c1-18(2)14-23(31-26(34)20-15-19-8-3-4-9-21(19)29-16-20)27(35)30-22-10-7-13-32(17-24(22)33)38(36,37)25-11-5-6-12-28-25/h3-6,8-9,11-12,15-16,18,22-23H,7,10,13-14,17H2,1-2H3,(H,30,35)(H,31,34)/t22-,23-/m1/s1
• InChIKey: SFBABLMJYIFBRW-DHIUTWEWSA-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-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide?

The IUPAC name of N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide (CID 59045864) is N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide.

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

The canonical SMILES for N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide is CC(C)C[C@@H](NC(=O)c1cnc2ccccc2c1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O.

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

The InChIKey is SFBABLMJYIFBRW-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-18(2)14-23(31-26(34)20-15-19-8-3-4-9-21(19)29-16-20)27(35)30-22-10-7-13-32(17-24(22)33)38(36,37)25-11-5-6-12-28-25/h3-6,8-9,11-12,15-16,18,22-23H,7,10,13-14,17H2,1-2H3,(H,30,35)(H,31,34)/t22-,23-/m1/s1.

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

N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-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-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide is sourced from PubChem (CID 59045864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).