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

C48H61N9O6 — CID 76789023

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

methyl N-[1-[2-[5-[4-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 76789023) has the molecular formula C48H61N9O6 and a molecular weight of 860.07 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 76789023
• Molecular Formula: C48H61N9O6
• Molecular Weight: 860.07 g/mol
• Exact Mass: 859.47
• IUPAC Name: methyl N-[1-[2-[5-[4-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C34CCC(c5cnc(C6CCCN6C(=O)C(NC(=O)N6CCC(O)C6)c6ccccc6)[nH]5)(CC3)CC4)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C48H61N9O6/c1-30(2)39(54-46(62)63-3)43(59)56-24-7-11-36(56)41-49-27-35(51-41)31-13-15-33(16-14-31)47-18-21-48(22-19-47,23-20-47)38-28-50-42(52-38)37-12-8-25-57(37)44(60)40(32-9-5-4-6-10-32)53-45(61)55-26-17-34(58)29-55/h4-6,9-10,13-16,27-28,30,34,36-37,39-40,58H,7-8,11-12,17-26,29H2,1-3H3,(H,49,51)(H,50,52)(H,53,61)(H,54,62)
• InChIKey: PSMGGENPDAVAFO-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 188.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.07
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 76789023) is methyl N-[1-[2-[5-[4-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C34CCC(c5cnc(C6CCCN6C(=O)C(NC(=O)N6CCC(O)C6)c6ccccc6)[nH]5)(CC3)CC4)cc2)[nH]1)C(C)C.

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

The InChIKey is PSMGGENPDAVAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61N9O6/c1-30(2)39(54-46(62)63-3)43(59)56-24-7-11-36(56)41-49-27-35(51-41)31-13-15-33(16-14-31)47-18-21-48(22-19-47,23-20-47)38-28-50-42(52-38)37-12-8-25-57(37)44(60)40(32-9-5-4-6-10-32)53-45(61)55-26-17-34(58)29-55/h4-6,9-10,13-16,27-28,30,34,36-37,39-40,58H,7-8,11-12,17-26,29H2,1-3H3,(H,49,51)(H,50,52)(H,53,61)(H,54,62).

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

methyl N-[1-[2-[5-[4-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 860.07 g/mol, XLogP of 6.57, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76789023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).