methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C41H51N7O4 — CID 130401171

About methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 130401171) has the molecular formula C41H51N7O4 and a molecular weight of 705.90 g/mol. Its IUPAC name is methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 130401171
• Molecular Formula: C41H51N7O4
• Molecular Weight: 705.90 g/mol
• Exact Mass: 705.40
• IUPAC Name: methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCC[C@H]5C(=O)N5CCCCC5)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C41H51N7O4/c1-26(2)36(46-41(51)52-3)40(50)48-23-9-12-35(48)38-43-25-34(45-38)30-19-15-28(16-20-30)27-13-17-29(18-14-27)33-24-42-37(44-33)31-10-5-6-11-32(31)39(49)47-21-7-4-8-22-47/h13-20,24-26,31-32,35-36H,4-12,21-23H2,1-3H3,(H,42,44)(H,43,45)(H,46,51)/t31-,32+,35-,36?/m0/s1
• InChIKey: FJWSDJBKZJDUQP-ARFBDUHISA-N
• XLogP: 7.46
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.90
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 130401171) is methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCC[C@H]5C(=O)N5CCCCC5)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is FJWSDJBKZJDUQP-ARFBDUHISA-N. The full InChI is InChI=1S/C41H51N7O4/c1-26(2)36(46-41(51)52-3)40(50)48-23-9-12-35(48)38-43-25-34(45-38)30-19-15-28(16-20-30)27-13-17-29(18-14-27)33-24-42-37(44-33)31-10-5-6-11-32(31)39(49)47-21-7-4-8-22-47/h13-20,24-26,31-32,35-36H,4-12,21-23H2,1-3H3,(H,42,44)(H,43,45)(H,46,51)/t31-,32+,35-,36?/m0/s1.

What are the key properties of methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 705.90 g/mol, XLogP of 7.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 130401171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).