4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid

C39H50N6O6 — CID 66671692

About 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid

4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid (PubChem CID 66671692) has the molecular formula C39H50N6O6 and a molecular weight of 698.87 g/mol. Its IUPAC name is 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid
• PubChem CID: 66671692
• Molecular Formula: C39H50N6O6
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.38
• IUPAC Name: 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(C(=O)N2CCN(C(=O)O)CC2)cc1
• InChI: InChI=1S/C39H50N6O6/c1-42(24-25-43-22-19-33(20-23-43)51-38(48)41-35-13-8-7-12-34(35)30-10-4-2-5-11-30)36(46)14-6-3-9-21-40-32-17-15-31(16-18-32)37(47)44-26-28-45(29-27-44)39(49)50/h2,4-5,7-8,10-13,15-18,33,40H,3,6,9,14,19-29H2,1H3,(H,41,48)(H,49,50)
• InChIKey: CHVYJERHUNPCDV-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 134.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	5.93
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 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid (CID 66671692) is 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(C(=O)N2CCN(C(=O)O)CC2)cc1.

What is the InChIKey of 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid?

The InChIKey is CHVYJERHUNPCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N6O6/c1-42(24-25-43-22-19-33(20-23-43)51-38(48)41-35-13-8-7-12-34(35)30-10-4-2-5-11-30)36(46)14-6-3-9-21-40-32-17-15-31(16-18-32)37(47)44-26-28-45(29-27-44)39(49)50/h2,4-5,7-8,10-13,15-18,33,40H,3,6,9,14,19-29H2,1H3,(H,41,48)(H,49,50).

What are the key properties of 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid?

4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid has a molecular weight of 698.87 g/mol, XLogP of 5.93, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66671692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).