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

C30H39BrN4O4 — CID 70289454

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

tert-butyl N-[[5-[[[(2R)-2-(4-bromo-2-methylphenyl)propyl]-methylcarbamoyl]amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate (PubChem CID 70289454) has the molecular formula C30H39BrN4O4 and a molecular weight of 599.57 g/mol. Its IUPAC name is tert-butyl N-[[5-[[[(2R)-2-(4-bromo-2-methylphenyl)propyl]-methylcarbamoyl]amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[[[(2R)-2-(4-bromo-2-methylphenyl)propyl]-methylcarbamoyl]amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate
• PubChem CID: 70289454
• Molecular Formula: C30H39BrN4O4
• Molecular Weight: 599.57 g/mol
• Exact Mass: 598.22
• IUPAC Name: tert-butyl N-[[5-[[[(2R)-2-(4-bromo-2-methylphenyl)propyl]-methylcarbamoyl]amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate
• SMILES: Cc1cc(Br)ccc1[C@@H](C)CN(C)C(=O)Nc1ccc(-c2c(C)noc2C)c(CN(C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C30H39BrN4O4/c1-18-14-23(31)10-12-25(18)19(2)16-34(8)28(36)32-24-11-13-26(27-20(3)33-39-21(27)4)22(15-24)17-35(9)29(37)38-30(5,6)7/h10-15,19H,16-17H2,1-9H3,(H,32,36)/t19-/m0/s1
• InChIKey: KQTPTXROKCEOGR-IBGZPJMESA-N
• XLogP: 7.66
• 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	599.57
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[5-[[[(2R)-2-(4-bromo-2-methylphenyl)propyl]-methylcarbamoyl]amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate (CID 70289454) is tert-butyl N-[[5-[[[(2R)-2-(4-bromo-2-methylphenyl)propyl]-methylcarbamoyl]amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate.

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

The canonical SMILES for tert-butyl N-[[5-[[[(2R)-2-(4-bromo-2-methylphenyl)propyl]-methylcarbamoyl]amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate is Cc1cc(Br)ccc1[C@@H](C)CN(C)C(=O)Nc1ccc(-c2c(C)noc2C)c(CN(C)C(=O)OC(C)(C)C)c1.

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

The InChIKey is KQTPTXROKCEOGR-IBGZPJMESA-N. The full InChI is InChI=1S/C30H39BrN4O4/c1-18-14-23(31)10-12-25(18)19(2)16-34(8)28(36)32-24-11-13-26(27-20(3)33-39-21(27)4)22(15-24)17-35(9)29(37)38-30(5,6)7/h10-15,19H,16-17H2,1-9H3,(H,32,36)/t19-/m0/s1.

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

tert-butyl N-[[5-[[[(2R)-2-(4-bromo-2-methylphenyl)propyl]-methylcarbamoyl]amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate has a molecular weight of 599.57 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[[[(2R)-2-(4-bromo-2-methylphenyl)propyl]-methylcarbamoyl]amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 70289454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).