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

C28H36N6O6 — CID 15955223

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

tert-butyl N-[3-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]carbamate (PubChem CID 15955223) has the molecular formula C28H36N6O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]carbamate
• PubChem CID: 15955223
• Molecular Formula: C28H36N6O6
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.27
• IUPAC Name: tert-butyl N-[3-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]carbamate
• SMILES: CCN(C(=O)N(C)CCc1ccccn1)c1nc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)c(C)c2c(=O)o1
• InChI: InChI=1S/C28H36N6O6/c1-7-34(27(38)33(6)17-14-19-10-8-9-15-29-19)25-32-21-12-11-20(18(2)23(21)24(36)39-25)31-22(35)13-16-30-26(37)40-28(3,4)5/h8-12,15H,7,13-14,16-17H2,1-6H3,(H,30,37)(H,31,35)
• InChIKey: DAOSMUHTORVMSX-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 146.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]carbamate (CID 15955223) is tert-butyl N-[3-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]carbamate is CCN(C(=O)N(C)CCc1ccccn1)c1nc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)c(C)c2c(=O)o1.

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

The InChIKey is DAOSMUHTORVMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O6/c1-7-34(27(38)33(6)17-14-19-10-8-9-15-29-19)25-32-21-12-11-20(18(2)23(21)24(36)39-25)31-22(35)13-16-30-26(37)40-28(3,4)5/h8-12,15H,7,13-14,16-17H2,1-6H3,(H,30,37)(H,31,35).

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

tert-butyl N-[3-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 552.63 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 15955223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).