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

C40H47F3N8O6 — CID 126543171

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

methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate (PubChem CID 126543171) has the molecular formula C40H47F3N8O6 and a molecular weight of 792.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]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)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
• PubChem CID: 126543171
• Molecular Formula: C40H47F3N8O6
• Molecular Weight: 792.86 g/mol
• Exact Mass: 792.36
• IUPAC Name: methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
• SMILES: CCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCC(F)(F)F)NC(=O)OC)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C40H47F3N8O6/c1-4-7-28(48-38(54)56-2)36(52)50-20-5-8-32(50)34-44-22-30(46-34)26-14-10-24(11-15-26)25-12-16-27(17-13-25)31-23-45-35(47-31)33-9-6-21-51(33)37(53)29(49-39(55)57-3)18-19-40(41,42)43/h10-17,22-23,28-29,32-33H,4-9,18-21H2,1-3H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t28-,29-,32-,33-/m0/s1
• InChIKey: GOOOIUBBPZBVDP-IKFSTVPESA-N
• XLogP: 7.05
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.86
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]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)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate (CID 126543171) is methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]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)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]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)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate is CCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCC(F)(F)F)NC(=O)OC)[nH]4)cc3)cc2)[nH]1.

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

The InChIKey is GOOOIUBBPZBVDP-IKFSTVPESA-N. The full InChI is InChI=1S/C40H47F3N8O6/c1-4-7-28(48-38(54)56-2)36(52)50-20-5-8-32(50)34-44-22-30(46-34)26-14-10-24(11-15-26)25-12-16-27(17-13-25)31-23-45-35(47-31)33-9-6-21-51(33)37(53)29(49-39(55)57-3)18-19-40(41,42)43/h10-17,22-23,28-29,32-33H,4-9,18-21H2,1-3H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t28-,29-,32-,33-/m0/s1.

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

methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]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 792.86 g/mol, XLogP of 7.05, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5,5,5-trifluoro-2-(methoxycarbonylamino)pentanoyl]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 126543171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).