ethyl 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

C31H34N4O6 — CID 90780135

About ethyl 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

ethyl 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 90780135) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is ethyl 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: ethyl 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: 90780135
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: ethyl 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: CCOC(=O)NCc1ccc2nc(N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)Cc3ccccc3)oc(=O)c2c1C
• InChI: InChI=1S/C31H34N4O6/c1-5-40-31(38)32-18-23-13-16-25-27(20(23)2)29(37)41-30(33-25)34-26(17-21-11-14-24(39-4)15-12-21)28(36)35(3)19-22-9-7-6-8-10-22/h6-16,26H,5,17-19H2,1-4H3,(H,32,38)(H,33,34)/t26-/m0/s1
• InChIKey: OJMXSMVOQFKLEH-SANMLTNESA-N
• XLogP: 4.43
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 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 90780135) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)NCc1ccc2nc(N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)Cc3ccccc3)oc(=O)c2c1C.

What is the InChIKey of ethyl 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 OJMXSMVOQFKLEH-SANMLTNESA-N. The full InChI is InChI=1S/C31H34N4O6/c1-5-40-31(38)32-18-23-13-16-25-27(20(23)2)29(37)41-30(33-25)34-26(17-21-11-14-24(39-4)15-12-21)28(36)35(3)19-22-9-7-6-8-10-22/h6-16,26H,5,17-19H2,1-4H3,(H,32,38)(H,33,34)/t26-/m0/s1.

What are the key properties of ethyl 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?

ethyl 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 558.64 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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 90780135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).