methyl N-[1-[2-[5-[4-[4-[2-[1-[2-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H61N9O6 — CID 76789265

About methyl N-[1-[2-[5-[4-[4-[2-[1-[2-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 76789265) has the molecular formula C47H61N9O6 and a molecular weight of 848.06 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[4-[2-[1-[2-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 76789265
• Molecular Formula: C47H61N9O6
• Molecular Weight: 848.06 g/mol
• Exact Mass: 847.47
• IUPAC Name: methyl N-[1-[2-[5-[4-[4-[2-[1-[2-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C3CCC(c4cnc(C5CCCN5C(=O)C(NC(=O)N5CCC(O)CC5)c5ccccc5)[nH]4)CC3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C47H61N9O6/c1-29(2)40(53-47(61)62-3)44(58)55-23-7-11-38(55)42-48-27-36(50-42)32-17-13-30(14-18-32)31-15-19-33(20-16-31)37-28-49-43(51-37)39-12-8-24-56(39)45(59)41(34-9-5-4-6-10-34)52-46(60)54-25-21-35(57)22-26-54/h4-6,9-10,13-14,17-18,27-29,31,33,35,38-41,57H,7-8,11-12,15-16,19-26H2,1-3H3,(H,48,50)(H,49,51)(H,52,60)(H,53,61)
• InChIKey: UPPTVJDUMHJDTD-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 188.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.06
LogP ≤ 5	6.86
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-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 76789265) is methyl N-[1-[2-[5-[4-[4-[2-[1-[2-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C3CCC(c4cnc(C5CCCN5C(=O)C(NC(=O)N5CCC(O)CC5)c5ccccc5)[nH]4)CC3)cc2)[nH]1)C(C)C.

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

The InChIKey is UPPTVJDUMHJDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N9O6/c1-29(2)40(53-47(61)62-3)44(58)55-23-7-11-38(55)42-48-27-36(50-42)32-17-13-30(14-18-32)31-15-19-33(20-16-31)37-28-49-43(51-37)39-12-8-24-56(39)45(59)41(34-9-5-4-6-10-34)52-46(60)54-25-21-35(57)22-26-54/h4-6,9-10,13-14,17-18,27-29,31,33,35,38-41,57H,7-8,11-12,15-16,19-26H2,1-3H3,(H,48,50)(H,49,51)(H,52,60)(H,53,61).

What are the key properties of methyl N-[1-[2-[5-[4-[4-[2-[1-[2-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 848.06 g/mol, XLogP of 6.86, 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-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76789265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).