tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate

C32H37N5O5 — CID 15955075

About tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate

tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 15955075) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
• PubChem CID: 15955075
• Molecular Formula: C32H37N5O5
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.28
• IUPAC Name: tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
• SMILES: Cc1c(NC(=O)OC(C)(C)C)ccc2nc(N(CCCc3ccccc3)C(=O)N(C)CCc3ccccn3)oc(=O)c12
• InChI: InChI=1S/C32H37N5O5/c1-22-25(35-30(39)42-32(2,3)4)16-17-26-27(22)28(38)41-29(34-26)37(20-11-14-23-12-7-6-8-13-23)31(40)36(5)21-18-24-15-9-10-19-33-24/h6-10,12-13,15-17,19H,11,14,18,20-21H2,1-5H3,(H,35,39)
• InChIKey: BIARMFJIUMRGJT-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 117.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 15955075) is tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)ccc2nc(N(CCCc3ccccc3)C(=O)N(C)CCc3ccccn3)oc(=O)c12.

What is the InChIKey of tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?

The InChIKey is BIARMFJIUMRGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-22-25(35-30(39)42-32(2,3)4)16-17-26-27(22)28(38)41-29(34-26)37(20-11-14-23-12-7-6-8-13-23)31(40)36(5)21-18-24-15-9-10-19-33-24/h6-10,12-13,15-17,19H,11,14,18,20-21H2,1-5H3,(H,35,39).

What are the key properties of tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?

tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 571.68 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 15955075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).