3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate

C34H40N4O7 — CID 122698150

About 3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate

3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate (PubChem CID 122698150) has the molecular formula C34H40N4O7 and a molecular weight of 616.72 g/mol. Its IUPAC name is 3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate.

Molecular Properties

• Compound Name: 3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate
• PubChem CID: 122698150
• Molecular Formula: C34H40N4O7
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.29
• IUPAC Name: 3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate
• SMILES: O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)NCCCOC(=O)Nc1ccc(C2OCCO2)cc1
• InChI: InChI=1S/C34H40N4O7/c39-31(35-18-6-22-44-33(40)36-27-13-11-26(12-14-27)32-42-23-24-43-32)17-21-38-19-15-28(16-20-38)45-34(41)37-30-10-5-4-9-29(30)25-7-2-1-3-8-25/h1-5,7-14,28,32H,6,15-24H2,(H,35,39)(H,36,40)(H,37,41)
• InChIKey: MVRTVJWXRVCMBC-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 127.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate?

The IUPAC name of 3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate (CID 122698150) is 3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate.

What is the SMILES notation for 3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate?

The canonical SMILES for 3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate is O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)NCCCOC(=O)Nc1ccc(C2OCCO2)cc1.

What is the InChIKey of 3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate?

The InChIKey is MVRTVJWXRVCMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O7/c39-31(35-18-6-22-44-33(40)36-27-13-11-26(12-14-27)32-42-23-24-43-32)17-21-38-19-15-28(16-20-38)45-34(41)37-30-10-5-4-9-29(30)25-7-2-1-3-8-25/h1-5,7-14,28,32H,6,15-24H2,(H,35,39)(H,36,40)(H,37,41).

What are the key properties of 3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate?

3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate has a molecular weight of 616.72 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]propyl N-[4-(1,3-dioxolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 122698150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).