[1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C34H41N5O4 — CID 68541692

About [1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 68541692) has the molecular formula C34H41N5O4 and a molecular weight of 583.73 g/mol. Its IUPAC name is [1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 68541692
• Molecular Formula: C34H41N5O4
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.32
• IUPAC Name: [1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1cccc(NC(=O)C(N)CC2CC2)c1
• InChI: InChI=1S/C34H41N5O4/c1-38(33(41)26-10-7-11-27(23-26)36-32(40)30(35)22-24-14-15-24)20-21-39-18-16-28(17-19-39)43-34(42)37-31-13-6-5-12-29(31)25-8-3-2-4-9-25/h2-13,23-24,28,30H,14-22,35H2,1H3,(H,36,40)(H,37,42)
• InChIKey: ORXNBXGAJJOFCE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 68541692) is [1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1cccc(NC(=O)C(N)CC2CC2)c1.

What is the InChIKey of [1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is ORXNBXGAJJOFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4/c1-38(33(41)26-10-7-11-27(23-26)36-32(40)30(35)22-24-14-15-24)20-21-39-18-16-28(17-19-39)43-34(42)37-31-13-6-5-12-29(31)25-8-3-2-4-9-25/h2-13,23-24,28,30H,14-22,35H2,1H3,(H,36,40)(H,37,42).

What are the key properties of [1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 583.73 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[3-[(2-amino-3-cyclopropylpropanoyl)amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 68541692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).