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

C42H42N8O6 — CID 123338261

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

[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate (PubChem CID 123338261) has the molecular formula C42H42N8O6 and a molecular weight of 754.85 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate
• PubChem CID: 123338261
• Molecular Formula: C42H42N8O6
• Molecular Weight: 754.85 g/mol
• Exact Mass: 754.32
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]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(C#Cc3cnc([C@]4(C(=O)[C@H](NC(=O)OC)c5ccccc5)CCCN4)[nH]3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C42H42N8O6/c1-43-40(53)56-35(30-13-7-4-8-14-30)38(52)50-24-9-15-33(50)37-44-26-32(48-37)28-19-16-27(17-20-28)18-21-31-25-45-39(47-31)42(22-10-23-46-42)36(51)34(49-41(54)55-2)29-11-5-3-6-12-29/h3-8,11-14,16-17,19-20,25-26,33-35,46H,9-10,15,22-24H2,1-2H3,(H,43,53)(H,44,48)(H,45,47)(H,49,54)/t33-,34+,35+,42+/m0/s1
• InChIKey: GQIJIAAZKKDTGV-IPYYBDHRSA-N
• XLogP: 5.21
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.85
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate (CID 123338261) is [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]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-[2-[2-[(2S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate?

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]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(C#Cc3cnc([C@]4(C(=O)[C@H](NC(=O)OC)c5ccccc5)CCCN4)[nH]3)cc2)[nH]1)c1ccccc1.

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

The InChIKey is GQIJIAAZKKDTGV-IPYYBDHRSA-N. The full InChI is InChI=1S/C42H42N8O6/c1-43-40(53)56-35(30-13-7-4-8-14-30)38(52)50-24-9-15-33(50)37-44-26-32(48-37)28-19-16-27(17-20-28)18-21-31-25-45-39(47-31)42(22-10-23-46-42)36(51)34(49-41(54)55-2)29-11-5-3-6-12-29/h3-8,11-14,16-17,19-20,25-26,33-35,46H,9-10,15,22-24H2,1-2H3,(H,43,53)(H,44,48)(H,45,47)(H,49,54)/t33-,34+,35+,42+/m0/s1.

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

[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate has a molecular weight of 754.85 g/mol, XLogP of 5.21, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate is sourced from PubChem (CID 123338261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).