[1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C35H51N5O4 — CID 69484339

About [1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 69484339) has the molecular formula C35H51N5O4 and a molecular weight of 605.82 g/mol. Its IUPAC name is [1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 69484339
• Molecular Formula: C35H51N5O4
• Molecular Weight: 605.82 g/mol
• Exact Mass: 605.39
• IUPAC Name: [1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CCNC(=O)[C@@H]1CCCN(CCCCCC(=O)CNCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)C1
• InChI: InChI=1S/C35H51N5O4/c1-2-37-34(42)29-14-11-22-40(27-29)21-10-4-7-15-30(41)26-36-20-25-39-23-18-31(19-24-39)44-35(43)38-33-17-9-8-16-32(33)28-12-5-3-6-13-28/h3,5-6,8-9,12-13,16-17,29,31,36H,2,4,7,10-11,14-15,18-27H2,1H3,(H,37,42)(H,38,43)/t29-/m1/s1
• InChIKey: OSZXJFOTSYXQJM-GDLZYMKVSA-N
• XLogP: 4.93
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.82
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 69484339) is [1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CCNC(=O)[C@@H]1CCCN(CCCCCC(=O)CNCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)C1.

What is the InChIKey of [1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is OSZXJFOTSYXQJM-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H51N5O4/c1-2-37-34(42)29-14-11-22-40(27-29)21-10-4-7-15-30(41)26-36-20-25-39-23-18-31(19-24-39)44-35(43)38-33-17-9-8-16-32(33)28-12-5-3-6-13-28/h3,5-6,8-9,12-13,16-17,29,31,36H,2,4,7,10-11,14-15,18-27H2,1H3,(H,37,42)(H,38,43)/t29-/m1/s1.

What are the key properties of [1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 605.82 g/mol, XLogP of 4.93, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 69484339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).