methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C36H45N7O4 — CID 77398355

About methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 77398355) has the molecular formula C36H45N7O4 and a molecular weight of 639.80 g/mol. Its IUPAC name is methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 77398355
• Molecular Formula: C36H45N7O4
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.35
• IUPAC Name: methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCN(C(=O)C(NC(=O)OC)C(C)C)C(C)c1ncc(-c2ccc(-c3ccc(-c4cnc(NC(=O)C5CCCCC5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C36H45N7O4/c1-6-43(34(45)31(22(2)3)41-36(46)47-5)23(4)32-37-20-29(39-32)26-16-12-24(13-17-26)25-14-18-27(19-15-25)30-21-38-35(40-30)42-33(44)28-10-8-7-9-11-28/h12-23,28,31H,6-11H2,1-5H3,(H,37,39)(H,41,46)(H2,38,40,42,44)
• InChIKey: VIZISAWRXRYQOK-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 145.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 77398355) is methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(C(=O)C(NC(=O)OC)C(C)C)C(C)c1ncc(-c2ccc(-c3ccc(-c4cnc(NC(=O)C5CCCCC5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VIZISAWRXRYQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O4/c1-6-43(34(45)31(22(2)3)41-36(46)47-5)23(4)32-37-20-29(39-32)26-16-12-24(13-17-26)25-14-18-27(19-15-25)30-21-38-35(40-30)42-33(44)28-10-8-7-9-11-28/h12-23,28,31H,6-11H2,1-5H3,(H,37,39)(H,41,46)(H2,38,40,42,44).

What are the key properties of methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 639.80 g/mol, XLogP of 6.94, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77398355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).