N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide

C33H36N4O3 — CID 70082543

About N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide (PubChem CID 70082543) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide
• PubChem CID: 70082543
• Molecular Formula: C33H36N4O3
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.28
• IUPAC Name: N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCN(Cc2ccc(Oc3ccccc3)cc2)C1
• InChI: InChI=1S/C33H36N4O3/c1-23(2)20-31(36-32(38)30-17-14-25-8-6-7-11-29(25)35-30)33(39)34-26-18-19-37(22-26)21-24-12-15-28(16-13-24)40-27-9-4-3-5-10-27/h3-17,23,26,31H,18-22H2,1-2H3,(H,34,39)(H,36,38)/t26-,31-/m0/s1
• InChIKey: LBKZMAXKUPATEJ-HVNZXBJASA-N
• XLogP: 5.56
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide (CID 70082543) is N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide.

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

The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCN(Cc2ccc(Oc3ccccc3)cc2)C1.

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

The InChIKey is LBKZMAXKUPATEJ-HVNZXBJASA-N. The full InChI is InChI=1S/C33H36N4O3/c1-23(2)20-31(36-32(38)30-17-14-25-8-6-7-11-29(25)35-30)33(39)34-26-18-19-37(22-26)21-24-12-15-28(16-13-24)40-27-9-4-3-5-10-27/h3-17,23,26,31H,18-22H2,1-2H3,(H,34,39)(H,36,38)/t26-,31-/m0/s1.

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

N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 70082543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).