tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate

C33H38N4O6 — CID 57025187

About tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate

tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate (PubChem CID 57025187) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate
• PubChem CID: 57025187
• Molecular Formula: C33H38N4O6
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.28
• IUPAC Name: tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate
• SMILES: COc1ccc(C[C@H](Nc2nc3ccc(CNC(=O)OC(C)(C)C)c(C)c3c(=O)o2)C(=O)N(C)Cc2ccccc2)cc1
• InChI: InChI=1S/C33H38N4O6/c1-21-24(19-34-32(40)43-33(2,3)4)14-17-26-28(21)30(39)42-31(35-26)36-27(18-22-12-15-25(41-6)16-13-22)29(38)37(5)20-23-10-8-7-9-11-23/h7-17,27H,18-20H2,1-6H3,(H,34,40)(H,35,36)/t27-/m0/s1
• InChIKey: WKSRTLQQIMBNKJ-MHZLTWQESA-N
• XLogP: 5.21
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate (CID 57025187) is tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate is COc1ccc(C[C@H](Nc2nc3ccc(CNC(=O)OC(C)(C)C)c(C)c3c(=O)o2)C(=O)N(C)Cc2ccccc2)cc1.

What is the InChIKey of tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate?

The InChIKey is WKSRTLQQIMBNKJ-MHZLTWQESA-N. The full InChI is InChI=1S/C33H38N4O6/c1-21-24(19-34-32(40)43-33(2,3)4)14-17-26-28(21)30(39)42-31(35-26)36-27(18-22-12-15-25(41-6)16-13-22)29(38)37(5)20-23-10-8-7-9-11-23/h7-17,27H,18-20H2,1-6H3,(H,34,40)(H,35,36)/t27-/m0/s1.

What are the key properties of tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate?

tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate has a molecular weight of 586.69 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate is sourced from PubChem (CID 57025187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).