methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

C44H53N7O5 — CID 91254545

About methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 91254545) has the molecular formula C44H53N7O5 and a molecular weight of 759.95 g/mol. Its IUPAC name is methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 91254545
• Molecular Formula: C44H53N7O5
• Molecular Weight: 759.95 g/mol
• Exact Mass: 759.41
• IUPAC Name: methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: CCC(C(=O)N1CCCC1CNC(=O)c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)c4ccccc4)[nH]3)cc2)cc1)N1CCCCC1
• InChI: InChI=1S/C44H53N7O5/c1-3-37(49-24-8-5-9-25-49)42(53)50-26-10-14-35(50)28-46-41(52)34-22-18-31(19-23-34)30-16-20-32(21-17-30)36-29-45-40(47-36)38-15-11-27-51(38)43(54)39(48-44(55)56-2)33-12-6-4-7-13-33/h4,6-7,12-13,16-23,29,35,37-39H,3,5,8-11,14-15,24-28H2,1-2H3,(H,45,47)(H,46,52)(H,48,55)
• InChIKey: CBICLBGNSCAJMX-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 139.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.95
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The IUPAC name of methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 91254545) is methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is CCC(C(=O)N1CCCC1CNC(=O)c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)c4ccccc4)[nH]3)cc2)cc1)N1CCCCC1.

What is the InChIKey of methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The InChIKey is CBICLBGNSCAJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N7O5/c1-3-37(49-24-8-5-9-25-49)42(53)50-26-10-14-35(50)28-46-41(52)34-22-18-31(19-23-34)30-16-20-32(21-17-30)36-29-45-40(47-36)38-15-11-27-51(38)43(54)39(48-44(55)56-2)33-12-6-4-7-13-33/h4,6-7,12-13,16-23,29,35,37-39H,3,5,8-11,14-15,24-28H2,1-2H3,(H,45,47)(H,46,52)(H,48,55).

What are the key properties of methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 759.95 g/mol, XLogP of 6.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[[1-(2-piperidin-1-ylbutanoyl)pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 91254545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).