methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C42H44F6N8O6 — CID 58449642

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58449642) has the molecular formula C42H44F6N8O6 and a molecular weight of 870.85 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 58449642
• Molecular Formula: C42H44F6N8O6
• Molecular Weight: 870.85 g/mol
• Exact Mass: 870.33
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C(F)(F)F)C(F)(F)F)[nH]c5c4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C42H44F6N8O6/c1-21(2)32(53-39(59)61-3)37(57)55-17-5-7-30(55)35-49-26-15-13-24(19-28(26)51-35)22-9-11-23(12-10-22)25-14-16-27-29(20-25)52-36(50-27)31-8-6-18-56(31)38(58)33(54-40(60)62-4)34(41(43,44)45)42(46,47)48/h9-16,19-21,30-34H,5-8,17-18H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t30-,31-,32-,33-/m0/s1
• InChIKey: XXWKTWLKOWTNCX-YRCZKMHPSA-N
• XLogP: 7.95
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.85
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58449642) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C(F)(F)F)C(F)(F)F)[nH]c5c4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is XXWKTWLKOWTNCX-YRCZKMHPSA-N. The full InChI is InChI=1S/C42H44F6N8O6/c1-21(2)32(53-39(59)61-3)37(57)55-17-5-7-30(55)35-49-26-15-13-24(19-28(26)51-35)22-9-11-23(12-10-22)25-14-16-27-29(20-25)52-36(50-27)31-8-6-18-56(31)38(58)33(54-40(60)62-4)34(41(43,44)45)42(46,47)48/h9-16,19-21,30-34H,5-8,17-18H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t30-,31-,32-,33-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 870.85 g/mol, XLogP of 7.95, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58449642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).