tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid

C35H42N4O6 — CID 67652917

About tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid

tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid (PubChem CID 67652917) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid
• PubChem CID: 67652917
• Molecular Formula: C35H42N4O6
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.31
• IUPAC Name: tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid
• SMILES: COc1ccc(CC[C@H](Nc2nc3ccc(CN(C(=O)O)C(C)(C)C)c(C)c3c(=O)o2)C(=O)N(C)CCc2ccccc2)cc1
• InChI: InChI=1S/C35H42N4O6/c1-23-26(22-39(34(42)43)35(2,3)4)15-19-28-30(23)32(41)45-33(36-28)37-29(18-14-25-12-16-27(44-6)17-13-25)31(40)38(5)21-20-24-10-8-7-9-11-24/h7-13,15-17,19,29H,14,18,20-22H2,1-6H3,(H,36,37)(H,42,43)/t29-/m0/s1
• InChIKey: FPJYQMIGEKOOLF-LJAQVGFWSA-N
• XLogP: 5.90
• TPSA: 125.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid?

The IUPAC name of tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid (CID 67652917) is tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid.

What is the SMILES notation for tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid?

The canonical SMILES for tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid is COc1ccc(CC[C@H](Nc2nc3ccc(CN(C(=O)O)C(C)(C)C)c(C)c3c(=O)o2)C(=O)N(C)CCc2ccccc2)cc1.

What is the InChIKey of tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid?

The InChIKey is FPJYQMIGEKOOLF-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-23-26(22-39(34(42)43)35(2,3)4)15-19-28-30(23)32(41)45-33(36-28)37-29(18-14-25-12-16-27(44-6)17-13-25)31(40)38(5)21-20-24-10-8-7-9-11-24/h7-13,15-17,19,29H,14,18,20-22H2,1-6H3,(H,36,37)(H,42,43)/t29-/m0/s1.

What are the key properties of tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid?

tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid has a molecular weight of 614.74 g/mol, XLogP of 5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid is sourced from PubChem (CID 67652917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).