tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate

C35H39N5O4 — CID 67057153

About tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 67057153) has the molecular formula C35H39N5O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 67057153
• Molecular Formula: C35H39N5O4
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.30
• IUPAC Name: tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cc(O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)N(Cc1cccc(C#N)c1)C(C)c1ncc(-c2ccccc2)[nH]1
• InChI: InChI=1S/C35H39N5O4/c1-22-15-28(41)16-23(2)29(22)18-30(39-34(43)44-35(4,5)6)33(42)40(21-26-12-10-11-25(17-26)19-36)24(3)32-37-20-31(38-32)27-13-8-7-9-14-27/h7-17,20,24,30,41H,18,21H2,1-6H3,(H,37,38)(H,39,43)
• InChIKey: DWZMFARSWKAKNG-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 131.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate (CID 67057153) is tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate is Cc1cc(O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)N(Cc1cccc(C#N)c1)C(C)c1ncc(-c2ccccc2)[nH]1.

What is the InChIKey of tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is DWZMFARSWKAKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-22-15-28(41)16-23(2)29(22)18-30(39-34(43)44-35(4,5)6)33(42)40(21-26-12-10-11-25(17-26)19-36)24(3)32-37-20-31(38-32)27-13-8-7-9-14-27/h7-17,20,24,30,41H,18,21H2,1-6H3,(H,37,38)(H,39,43).

What are the key properties of tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 593.73 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67057153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).