benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate

C33H34N4O4 — CID 22978520

About benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate

benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate (PubChem CID 22978520) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 22978520
• Molecular Formula: C33H34N4O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.26
• IUPAC Name: benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate
• SMILES: CC(C)NC(=O)C(Cc1ccccn1)NC(=O)c1ccccc1-c1ccccc1CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C33H34N4O4/c1-23(2)36-32(39)30(20-26-15-10-11-19-34-26)37-31(38)29-18-9-8-17-28(29)27-16-7-6-14-25(27)21-35-33(40)41-22-24-12-4-3-5-13-24/h3-19,23,30H,20-22H2,1-2H3,(H,35,40)(H,36,39)(H,37,38)
• InChIKey: QQVMCGMMOCPDNP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate (CID 22978520) is benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate?

The canonical SMILES for benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate is CC(C)NC(=O)C(Cc1ccccn1)NC(=O)c1ccccc1-c1ccccc1CNC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate?

The InChIKey is QQVMCGMMOCPDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-23(2)36-32(39)30(20-26-15-10-11-19-34-26)37-31(38)29-18-9-8-17-28(29)27-16-7-6-14-25(27)21-35-33(40)41-22-24-12-4-3-5-13-24/h3-19,23,30H,20-22H2,1-2H3,(H,35,40)(H,36,39)(H,37,38).

What are the key properties of benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate?

benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 550.66 g/mol, XLogP of 5.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 22978520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).