methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C48H62N8O5 — CID 76789188

About methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 76789188) has the molecular formula C48H62N8O5 and a molecular weight of 831.07 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 76789188
• Molecular Formula: C48H62N8O5
• Molecular Weight: 831.07 g/mol
• Exact Mass: 830.48
• IUPAC Name: methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(C23CCC(c4ccc(-c5cnc(C6CCCN6C(=O)C(NC6CCOCC6)c6ccccc6)[nH]5)cc4)(CC2)CC3)[nH]1)C(C)C
• InChI: InChI=1S/C48H62N8O5/c1-31(2)40(54-46(59)60-3)44(57)55-25-8-12-38(55)43-50-30-39(53-43)48-22-19-47(20-23-48,21-24-48)34-15-13-32(14-16-34)36-29-49-42(52-36)37-11-7-26-56(37)45(58)41(33-9-5-4-6-10-33)51-35-17-27-61-28-18-35/h4-6,9-10,13-16,29-31,35,37-38,40-41,51H,7-8,11-12,17-28H2,1-3H3,(H,49,52)(H,50,53)(H,54,59)
• InChIKey: JRXKMQCKGINDHN-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 157.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.07
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 76789188) is methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(C23CCC(c4ccc(-c5cnc(C6CCCN6C(=O)C(NC6CCOCC6)c6ccccc6)[nH]5)cc4)(CC2)CC3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is JRXKMQCKGINDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N8O5/c1-31(2)40(54-46(59)60-3)44(57)55-25-8-12-38(55)43-50-30-39(53-43)48-22-19-47(20-23-48,21-24-48)34-15-13-32(14-16-34)36-29-49-42(52-36)37-11-7-26-56(37)45(58)41(33-9-5-4-6-10-33)51-35-17-27-61-28-18-35/h4-6,9-10,13-16,29-31,35,37-38,40-41,51H,7-8,11-12,17-28H2,1-3H3,(H,49,52)(H,50,53)(H,54,59).

What are the key properties of methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 831.07 g/mol, XLogP of 7.56, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[2-[5-[4-[4-[2-[1-[2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76789188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).