methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H52F3N9O6 — CID 67522702

About methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67522702) has the molecular formula C41H52F3N9O6 and a molecular weight of 823.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67522702
• Molecular Formula: C41H52F3N9O6
• Molecular Weight: 823.92 g/mol
• Exact Mass: 823.40
• IUPAC Name: methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NCC(c2ccc(-c3ccc(-c4cnc([C@@H]5CN(CC(F)(F)F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)N1)C(C)C
• InChI: InChI=1S/C41H52F3N9O6/c1-23(2)33(49-39(56)58-5)37(54)52-17-7-8-31(52)35-45-18-29(47-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-19-46-36(48-30)32-20-51(21-41(42,43)44)22-53(32)38(55)34(24(3)4)50-40(57)59-6/h9-16,19,23-24,29,31-34H,7-8,17-18,20-22H2,1-6H3,(H,45,47)(H,46,48)(H,49,56)(H,50,57)/t29?,31-,32-,33-,34-/m0/s1
• InChIKey: JYPRXKRWCZUXIU-ZTLDWJDHSA-N
• XLogP: 5.24
• TPSA: 173.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.92
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67522702) is methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NCC(c2ccc(-c3ccc(-c4cnc([C@@H]5CN(CC(F)(F)F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)N1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JYPRXKRWCZUXIU-ZTLDWJDHSA-N. The full InChI is InChI=1S/C41H52F3N9O6/c1-23(2)33(49-39(56)58-5)37(54)52-17-7-8-31(52)35-45-18-29(47-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-19-46-36(48-30)32-20-51(21-41(42,43)44)22-53(32)38(55)34(24(3)4)50-40(57)59-6/h9-16,19,23-24,29,31-34H,7-8,17-18,20-22H2,1-6H3,(H,45,47)(H,46,48)(H,49,56)(H,50,57)/t29?,31-,32-,33-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 823.92 g/mol, XLogP of 5.24, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67522702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).