benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate

C32H42N4O4 — CID 59038485

About benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate

benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 59038485) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 59038485
• Molecular Formula: C32H42N4O4
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.32
• IUPAC Name: benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
• SMILES: C=C(N[C@H](CC(C)=O)c1cccnc1)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1
• InChI: InChI=1S/C32H42N4O4/c1-24(37)20-30(28-10-6-16-33-21-28)34-25(2)29-11-7-17-36(22-29)31(38)13-12-26-14-18-35(19-15-26)32(39)40-23-27-8-4-3-5-9-27/h3-6,8-10,16,21,26,29-30,34H,2,7,11-15,17-20,22-23H2,1H3/t29-,30-/m1/s1
• InChIKey: BTRUEPXQBRFVMG-LOYHVIPDSA-N
• XLogP: 5.27
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate (CID 59038485) is benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate is C=C(N[C@H](CC(C)=O)c1cccnc1)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1.

What is the InChIKey of benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate?

The InChIKey is BTRUEPXQBRFVMG-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-24(37)20-30(28-10-6-16-33-21-28)34-25(2)29-11-7-17-36(22-29)31(38)13-12-26-14-18-35(19-15-26)32(39)40-23-27-8-4-3-5-9-27/h3-6,8-10,16,21,26,29-30,34H,2,7,11-15,17-20,22-23H2,1H3/t29-,30-/m1/s1.

What are the key properties of benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate?

benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 546.71 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 59038485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).