methyl N-[3-methyl-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]butan-2-yl]carbamate

C40H47F3N8O6 — CID 90376812

About methyl N-[3-methyl-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]butan-2-yl]carbamate

methyl N-[3-methyl-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]butan-2-yl]carbamate (PubChem CID 90376812) has the molecular formula C40H47F3N8O6 and a molecular weight of 792.86 g/mol. Its IUPAC name is methyl N-[3-methyl-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]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-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]butan-2-yl]carbamate
• PubChem CID: 90376812
• Molecular Formula: C40H47F3N8O6
• Molecular Weight: 792.86 g/mol
• Exact Mass: 792.36
• IUPAC Name: methyl N-[3-methyl-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]butan-2-yl]carbamate
• SMILES: COC(=O)NC(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)C(C)C
• InChI: InChI=1S/C40H47F3N8O6/c1-23(2)33(49-39(55)57-4)37(53)51-20-6-8-32(51)35-45-22-30(47-35)27-15-11-25(12-16-27)24-9-13-26(14-10-24)29-21-44-34(46-29)31-7-5-19-50(31)36(52)28(48-38(54)56-3)17-18-40(41,42)43/h9-16,21-23,28,31-33H,5-8,17-20H2,1-4H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t28-,31-,32-,33?/m0/s1
• InChIKey: RZXMUAOZCUYTAW-BWGGSIGWSA-N
• XLogP: 6.91
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.86
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-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]butan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-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]butan-2-yl]carbamate (CID 90376812) is methyl N-[3-methyl-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]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-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]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-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]butan-2-yl]carbamate is COC(=O)NC(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)C(C)C.

What is the InChIKey of methyl N-[3-methyl-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]butan-2-yl]carbamate?

The InChIKey is RZXMUAOZCUYTAW-BWGGSIGWSA-N. The full InChI is InChI=1S/C40H47F3N8O6/c1-23(2)33(49-39(55)57-4)37(53)51-20-6-8-32(51)35-45-22-30(47-35)27-15-11-25(12-16-27)24-9-13-26(14-10-24)29-21-44-34(46-29)31-7-5-19-50(31)36(52)28(48-38(54)56-3)17-18-40(41,42)43/h9-16,21-23,28,31-33H,5-8,17-20H2,1-4H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t28-,31-,32-,33?/m0/s1.

What are the key properties of methyl N-[3-methyl-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]butan-2-yl]carbamate?

methyl N-[3-methyl-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]butan-2-yl]carbamate has a molecular weight of 792.86 g/mol, XLogP of 6.91, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-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]butan-2-yl]carbamate is sourced from PubChem (CID 90376812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).