N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide

C33H35N5O4 — CID 71463531

About N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide (PubChem CID 71463531) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide
• PubChem CID: 71463531
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc2ncccc2c1)C(=O)NC(C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1
• InChI: InChI=1S/C33H35N5O4/c1-21(2)16-29(38-32(41)26-12-13-28-25(19-26)10-7-15-35-28)33(42)37-22(3)30(39)20-36-31(40)18-23-8-6-9-24(17-23)27-11-4-5-14-34-27/h4-15,17,19,21-22,29H,16,18,20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)/t22?,29-/m0/s1
• InChIKey: PSYFDUMOGGGSNW-JKDDQTOVSA-N
• XLogP: 3.87
• TPSA: 130.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide?

The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide (CID 71463531) is N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide.

What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide?

The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2ncccc2c1)C(=O)NC(C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1.

What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide?

The InChIKey is PSYFDUMOGGGSNW-JKDDQTOVSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-21(2)16-29(38-32(41)26-12-13-28-25(19-26)10-7-15-35-28)33(42)37-22(3)30(39)20-36-31(40)18-23-8-6-9-24(17-23)27-11-4-5-14-34-27/h4-15,17,19,21-22,29H,16,18,20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)/t22?,29-/m0/s1.

What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide?

N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide has a molecular weight of 565.67 g/mol, XLogP of 3.87, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-6-carboxamide is sourced from PubChem (CID 71463531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).