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

C48H50N8O6 — CID 123309401

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

[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl] N-methylcarbamate (PubChem CID 123309401) has the molecular formula C48H50N8O6 and a molecular weight of 834.98 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl] N-methylcarbamate
• PubChem CID: 123309401
• Molecular Formula: C48H50N8O6
• Molecular Weight: 834.98 g/mol
• Exact Mass: 834.39
• IUPAC Name: [(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl] N-methylcarbamate
• SMILES: CNC(=O)O[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](Cc5ccccc5)NC(=O)OC)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C48H50N8O6/c1-49-47(59)62-42(28-32-13-7-4-8-14-32)46(58)56-26-10-16-41(56)44-51-30-39(53-44)36-23-19-34(20-24-36)33-17-21-35(22-18-33)38-29-50-43(52-38)40-15-9-25-55(40)45(57)37(54-48(60)61-2)27-31-11-5-3-6-12-31/h3-8,11-14,17-24,29-30,37,40-42H,9-10,15-16,25-28H2,1-2H3,(H,49,59)(H,50,52)(H,51,53)(H,54,60)/t37-,40+,41+,42-/m1/s1
• InChIKey: XCUATSYIEAARNL-BJCORNMFSA-N
• XLogP: 7.40
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.98
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl] N-methylcarbamate (CID 123309401) is [(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl] N-methylcarbamate.

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

The canonical SMILES for [(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl] N-methylcarbamate is CNC(=O)O[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](Cc5ccccc5)NC(=O)OC)[nH]4)cc3)cc2)[nH]1.

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

The InChIKey is XCUATSYIEAARNL-BJCORNMFSA-N. The full InChI is InChI=1S/C48H50N8O6/c1-49-47(59)62-42(28-32-13-7-4-8-14-32)46(58)56-26-10-16-41(56)44-51-30-39(53-44)36-23-19-34(20-24-36)33-17-21-35(22-18-33)38-29-50-43(52-38)40-15-9-25-55(40)45(57)37(54-48(60)61-2)27-31-11-5-3-6-12-31/h3-8,11-14,17-24,29-30,37,40-42H,9-10,15-16,25-28H2,1-2H3,(H,49,59)(H,50,52)(H,51,53)(H,54,60)/t37-,40+,41+,42-/m1/s1.

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

[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl] N-methylcarbamate has a molecular weight of 834.98 g/mol, XLogP of 7.40, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl] N-methylcarbamate is sourced from PubChem (CID 123309401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).