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

C31H37N7O4 — CID 77398366

About methyl N-[1-[1-[5-[4-[4-(2-acetamido-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-acetamido-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 77398366) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is methyl N-[1-[1-[5-[4-[4-(2-acetamido-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-acetamido-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 77398366
• Molecular Formula: C31H37N7O4
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.29
• IUPAC Name: methyl N-[1-[1-[5-[4-[4-(2-acetamido-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(C)=O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C31H37N7O4/c1-7-38(29(40)27(18(2)3)37-31(41)42-6)19(4)28-32-16-25(35-28)23-12-8-21(9-13-23)22-10-14-24(15-11-22)26-17-33-30(36-26)34-20(5)39/h8-19,27H,7H2,1-6H3,(H,32,35)(H,37,41)(H2,33,34,36,39)
• InChIKey: HPFZBYQHWOWOKV-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 145.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	5.38
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-acetamido-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-acetamido-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 77398366) is methyl N-[1-[1-[5-[4-[4-(2-acetamido-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-acetamido-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-acetamido-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(C)=O)[nH]4)cc3)cc2)[nH]1.

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

The InChIKey is HPFZBYQHWOWOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-7-38(29(40)27(18(2)3)37-31(41)42-6)19(4)28-32-16-25(35-28)23-12-8-21(9-13-23)22-10-14-24(15-11-22)26-17-33-30(36-26)34-20(5)39/h8-19,27H,7H2,1-6H3,(H,32,35)(H,37,41)(H2,33,34,36,39).

What are the key properties of methyl N-[1-[1-[5-[4-[4-(2-acetamido-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-acetamido-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 571.68 g/mol, XLogP of 5.38, 10 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-acetamido-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77398366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).