methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate

C33H36F3N7O3 — CID 59610565

About methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate

methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate (PubChem CID 59610565) has the molecular formula C33H36F3N7O3 and a molecular weight of 635.69 g/mol. Its IUPAC name is methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
• PubChem CID: 59610565
• Molecular Formula: C33H36F3N7O3
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.28
• IUPAC Name: methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CCC(F)(F)F)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C33H36F3N7O3/c1-46-32(45)42-25(14-15-33(34,35)36)31(44)43-17-3-5-28(43)30-39-19-27(41-30)23-12-8-21(9-13-23)20-6-10-22(11-7-20)26-18-38-29(40-26)24-4-2-16-37-24/h6-13,18-19,24-25,28,37H,2-5,14-17H2,1H3,(H,38,40)(H,39,41)(H,42,45)/t24-,25-,28-/m0/s1
• InChIKey: QVXIUWCETKVGKL-VBOOUTDYSA-N
• XLogP: 6.29
• TPSA: 128.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate (CID 59610565) is methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate is COC(=O)N[C@@H](CCC(F)(F)F)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate?

The InChIKey is QVXIUWCETKVGKL-VBOOUTDYSA-N. The full InChI is InChI=1S/C33H36F3N7O3/c1-46-32(45)42-25(14-15-33(34,35)36)31(44)43-17-3-5-28(43)30-39-19-27(41-30)23-12-8-21(9-13-23)20-6-10-22(11-7-20)26-18-38-29(40-26)24-4-2-16-37-24/h6-13,18-19,24-25,28,37H,2-5,14-17H2,1H3,(H,38,40)(H,39,41)(H,42,45)/t24-,25-,28-/m0/s1.

What are the key properties of methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate?

methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate has a molecular weight of 635.69 g/mol, XLogP of 6.29, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 59610565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).