tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate

C31H42N4O4 — CID 59315371

About tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate (PubChem CID 59315371) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate
• PubChem CID: 59315371
• Molecular Formula: C31H42N4O4
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32
• IUPAC Name: tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate
• SMILES: Cc1ccc([C@@H](C)CN(C)C(=O)Nc2ccc(-c3c(C)noc3C)c(CN(C)C(=O)OC(C)(C)C)c2)c(C)c1
• InChI: InChI=1S/C31H42N4O4/c1-19-11-13-26(20(2)15-19)21(3)17-34(9)29(36)32-25-12-14-27(28-22(4)33-39-23(28)5)24(16-25)18-35(10)30(37)38-31(6,7)8/h11-16,21H,17-18H2,1-10H3,(H,32,36)/t21-/m0/s1
• InChIKey: IJIHIAZAUHJTJB-NRFANRHFSA-N
• XLogP: 7.21
• TPSA: 87.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate (CID 59315371) is tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate is Cc1ccc([C@@H](C)CN(C)C(=O)Nc2ccc(-c3c(C)noc3C)c(CN(C)C(=O)OC(C)(C)C)c2)c(C)c1.

What is the InChIKey of tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate?

The InChIKey is IJIHIAZAUHJTJB-NRFANRHFSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-19-11-13-26(20(2)15-19)21(3)17-34(9)29(36)32-25-12-14-27(28-22(4)33-39-23(28)5)24(16-25)18-35(10)30(37)38-31(6,7)8/h11-16,21H,17-18H2,1-10H3,(H,32,36)/t21-/m0/s1.

What are the key properties of tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate?

tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate has a molecular weight of 534.70 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[[[(2R)-2-(2,4-dimethylphenyl)propyl]-methylcarbamoyl]amino]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 59315371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).