methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H47N7O3 — CID 126707428

About methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126707428) has the molecular formula C43H47N7O3 and a molecular weight of 709.90 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126707428
• Molecular Formula: C43H47N7O3
• Molecular Weight: 709.90 g/mol
• Exact Mass: 709.37
• IUPAC Name: methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-n3ccc(-c4ccc(-c5cnc[nH]5)cc4)c3-c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H47N7O3/c1-27(2)38(48-42(52)53-6)41(51)50-22-7-8-37(50)40-45-25-36(47-40)30-15-19-33(20-16-30)49-23-21-34(28-9-11-29(12-10-28)35-24-44-26-46-35)39(49)31-13-17-32(18-14-31)43(3,4)5/h9-21,23-27,37-38H,7-8,22H2,1-6H3,(H,44,46)(H,45,47)(H,48,52)
• InChIKey: YHWJXHKGFNIIQW-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 120.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.90
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126707428) is methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-n3ccc(-c4ccc(-c5cnc[nH]5)cc4)c3-c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YHWJXHKGFNIIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N7O3/c1-27(2)38(48-42(52)53-6)41(51)50-22-7-8-37(50)40-45-25-36(47-40)30-15-19-33(20-16-30)49-23-21-34(28-9-11-29(12-10-28)35-24-44-26-46-35)39(49)31-13-17-32(18-14-31)43(3,4)5/h9-21,23-27,37-38H,7-8,22H2,1-6H3,(H,44,46)(H,45,47)(H,48,52).

What are the key properties of methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 709.90 g/mol, XLogP of 8.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126707428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).