[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate

C44H48N8O6 — CID 123502798

About [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate (PubChem CID 123502798) has the molecular formula C44H48N8O6 and a molecular weight of 784.92 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate
• PubChem CID: 123502798
• Molecular Formula: C44H48N8O6
• Molecular Weight: 784.92 g/mol
• Exact Mass: 784.37
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate
• SMILES: CNC(=O)O[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H]5CC[C@H](NC(=O)OC)C5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C44H48N8O6/c1-45-43(55)58-38(31-8-4-3-5-9-31)42(54)52-23-7-11-37(52)40-47-26-35(50-40)30-18-14-28(15-19-30)27-12-16-29(17-13-27)34-25-46-39(49-34)36-10-6-22-51(36)41(53)32-20-21-33(24-32)48-44(56)57-2/h3-5,8-9,12-19,25-26,32-33,36-38H,6-7,10-11,20-24H2,1-2H3,(H,45,55)(H,46,49)(H,47,50)(H,48,56)/t32-,33+,36+,37+,38-/m1/s1
• InChIKey: LMJZLGMARUNCPB-OJABVEHISA-N
• XLogP: 7.08
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.92
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate?

The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate (CID 123502798) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate.

What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate?

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate is CNC(=O)O[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H]5CC[C@H](NC(=O)OC)C5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate?

The InChIKey is LMJZLGMARUNCPB-OJABVEHISA-N. The full InChI is InChI=1S/C44H48N8O6/c1-45-43(55)58-38(31-8-4-3-5-9-31)42(54)52-23-7-11-37(52)40-47-26-35(50-40)30-18-14-28(15-19-30)27-12-16-29(17-13-27)34-25-46-39(49-34)36-10-6-22-51(36)41(53)32-20-21-33(24-32)48-44(56)57-2/h3-5,8-9,12-19,25-26,32-33,36-38H,6-7,10-11,20-24H2,1-2H3,(H,45,55)(H,46,49)(H,47,50)(H,48,56)/t32-,33+,36+,37+,38-/m1/s1.

What are the key properties of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate?

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate has a molecular weight of 784.92 g/mol, XLogP of 7.08, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate is sourced from PubChem (CID 123502798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).