methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C33H34F3N7O4 — CID 70937246

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 70937246) has the molecular formula C33H34F3N7O4 and a molecular weight of 649.67 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 70937246
• Molecular Formula: C33H34F3N7O4
• Molecular Weight: 649.67 g/mol
• Exact Mass: 649.26
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C=O)[nH]4)cc3)cc2)c(C(F)(F)F)[nH]1
• InChI: InChI=1S/C33H34F3N7O4/c1-19(38-32(46)47-2)31(45)43-16-4-6-26(43)30-40-27(28(41-30)33(34,35)36)23-13-9-21(10-14-23)20-7-11-22(12-8-20)24-17-37-29(39-24)25-5-3-15-42(25)18-44/h7-14,17-19,25-26H,3-6,15-16H2,1-2H3,(H,37,39)(H,38,46)(H,40,41)/t19-,25-,26-/m0/s1
• InChIKey: BTSHMZAECSXCKK-CNVLFFCLSA-N
• XLogP: 5.85
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.67
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 70937246) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C=O)[nH]4)cc3)cc2)c(C(F)(F)F)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is BTSHMZAECSXCKK-CNVLFFCLSA-N. The full InChI is InChI=1S/C33H34F3N7O4/c1-19(38-32(46)47-2)31(45)43-16-4-6-26(43)30-40-27(28(41-30)33(34,35)36)23-13-9-21(10-14-23)20-7-11-22(12-8-20)24-17-37-29(39-24)25-5-3-15-42(25)18-44/h7-14,17-19,25-26H,3-6,15-16H2,1-2H3,(H,37,39)(H,38,46)(H,40,41)/t19-,25-,26-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 649.67 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-formylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70937246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).