N-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-carboxamide

C27H31N5O5S — CID 59045736

About N-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-carboxamide (PubChem CID 59045736) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-carboxamide
• PubChem CID: 59045736
• Molecular Formula: C27H31N5O5S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.20
• IUPAC Name: N-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc2cnccc2c1)C(=O)N[C@@H]1CCN(S(=O)(=O)c2ccccn2)CCC1=O
• InChI: InChI=1S/C27H31N5O5S/c1-18(2)15-23(31-26(34)20-6-7-21-17-28-12-8-19(21)16-20)27(35)30-22-9-13-32(14-10-24(22)33)38(36,37)25-5-3-4-11-29-25/h3-8,11-12,16-18,22-23H,9-10,13-15H2,1-2H3,(H,30,35)(H,31,34)/t22-,23+/m1/s1
• InChIKey: HCZTWDTUPUZHJO-PKTZIBPZSA-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-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-carboxamide?

The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-carboxamide (CID 59045736) is N-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-carboxamide.

What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-carboxamide?

The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2cnccc2c1)C(=O)N[C@@H]1CCN(S(=O)(=O)c2ccccn2)CCC1=O.

What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-carboxamide?

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

What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-carboxamide?

N-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-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-[(2S)-4-methyl-1-oxo-1-[[(4R)-5-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]isoquinoline-6-carboxamide is sourced from PubChem (CID 59045736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).