[1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C42H58N6O5 — CID 66803828

About [1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66803828) has the molecular formula C42H58N6O5 and a molecular weight of 726.96 g/mol. Its IUPAC name is [1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66803828
• Molecular Formula: C42H58N6O5
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.45
• IUPAC Name: [1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CCC(=O)N(C)CCCN(C)C(=O)c1cccc(NCCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1
• InChI: InChI=1S/C42H58N6O5/c1-5-39(49)45(2)26-15-27-47(4)41(51)34-18-14-19-35(32-34)43-25-13-7-10-22-40(50)46(3)30-31-48-28-23-36(24-29-48)53-42(52)44-38-21-12-11-20-37(38)33-16-8-6-9-17-33/h6,8-9,11-12,14,16-21,32,36,43H,5,7,10,13,15,22-31H2,1-4H3,(H,44,52)
• InChIKey: HEXCGADZCXFIHH-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
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-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66803828) is [1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CCC(=O)N(C)CCCN(C)C(=O)c1cccc(NCCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1.

What is the InChIKey of [1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is HEXCGADZCXFIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N6O5/c1-5-39(49)45(2)26-15-27-47(4)41(51)34-18-14-19-35(32-34)43-25-13-7-10-22-40(50)46(3)30-31-48-28-23-36(24-29-48)53-42(52)44-38-21-12-11-20-37(38)33-16-8-6-9-17-33/h6,8-9,11-12,14,16-21,32,36,43H,5,7,10,13,15,22-31H2,1-4H3,(H,44,52).

What are the key properties of [1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 726.96 g/mol, XLogP of 6.83, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66803828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).