[1-[2-[[3-[[2-[cyclopropyl(methyl)amino]acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C33H39N5O4 — CID 11853462

About [1-[2-[[3-[[2-[cyclopropyl(methyl)amino]acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[3-[[2-[cyclopropyl(methyl)amino]acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 11853462) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is [1-[2-[[3-[[2-[cyclopropyl(methyl)amino]acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[3-[[2-[cyclopropyl(methyl)amino]acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 11853462
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: [1-[2-[[3-[[2-[cyclopropyl(methyl)amino]acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(CC(=O)Nc1cccc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1)C1CC1
• InChI: InChI=1S/C33H39N5O4/c1-37(27-14-15-27)23-31(39)35-26-11-7-10-25(22-26)32(40)34-18-21-38-19-16-28(17-20-38)42-33(41)36-30-13-6-5-12-29(30)24-8-3-2-4-9-24/h2-13,22,27-28H,14-21,23H2,1H3,(H,34,40)(H,35,39)(H,36,41)
• InChIKey: NQLGLEGVGPQKBQ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [1-[2-[[3-[[2-[cyclopropyl(methyl)amino]acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 11853462) is [1-[2-[[3-[[2-[cyclopropyl(methyl)amino]acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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

The canonical SMILES for [1-[2-[[3-[[2-[cyclopropyl(methyl)amino]acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CC(=O)Nc1cccc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1)C1CC1.

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

The InChIKey is NQLGLEGVGPQKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-37(27-14-15-27)23-31(39)35-26-11-7-10-25(22-26)32(40)34-18-21-38-19-16-28(17-20-38)42-33(41)36-30-13-6-5-12-29(30)24-8-3-2-4-9-24/h2-13,22,27-28H,14-21,23H2,1H3,(H,34,40)(H,35,39)(H,36,41).

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

[1-[2-[[3-[[2-[cyclopropyl(methyl)amino]acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 569.71 g/mol, XLogP of 4.83, 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-[cyclopropyl(methyl)amino]acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 11853462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).