methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H62F4N8O6 — CID 78320747

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 78320747) has the molecular formula C51H62F4N8O6 and a molecular weight of 959.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 78320747
• Molecular Formula: C51H62F4N8O6
• Molecular Weight: 959.10 g/mol
• Exact Mass: 958.47
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C/C(=C1C(=C(/C)c2ccc(-c3cnc([C@@H]4CC(F)(F)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)c3c2C2CCC3C2)\C2CCC\1C2)c1cnc([C@@H]2CC(F)(F)CN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1
• InChI: InChI=1S/C51H62F4N8O6/c1-9-31(34-20-56-44(58-34)36-18-50(52,53)22-62(36)46(64)42(24(2)3)60-48(66)68-7)39-28-11-10-27(16-28)38(39)26(6)32-14-15-33(41-30-13-12-29(17-30)40(32)41)35-21-57-45(59-35)37-19-51(54,55)23-63(37)47(65)43(25(4)5)61-49(67)69-8/h9,14-15,20-21,24-25,27-30,36-37,42-43H,1,10-13,16-19,22-23H2,2-8H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/b38-26+,39-31+/t27?,28?,29?,30?,36-,37-,42-,43-/m0/s1
• InChIKey: GRSGZZSSOPDYSH-GONVDRLVSA-N
• XLogP: 9.59
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.10
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 78320747) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C/C(=C1C(=C(/C)c2ccc(-c3cnc([C@@H]4CC(F)(F)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)c3c2C2CCC3C2)\C2CCC\1C2)c1cnc([C@@H]2CC(F)(F)CN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GRSGZZSSOPDYSH-GONVDRLVSA-N. The full InChI is InChI=1S/C51H62F4N8O6/c1-9-31(34-20-56-44(58-34)36-18-50(52,53)22-62(36)46(64)42(24(2)3)60-48(66)68-7)39-28-11-10-27(16-28)38(39)26(6)32-14-15-33(41-30-13-12-29(17-30)40(32)41)35-21-57-45(59-35)37-19-51(54,55)23-63(37)47(65)43(25(4)5)61-49(67)69-8/h9,14-15,20-21,24-25,27-30,36-37,42-43H,1,10-13,16-19,22-23H2,2-8H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/b38-26+,39-31+/t27?,28?,29?,30?,36-,37-,42-,43-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 959.10 g/mol, XLogP of 9.59, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[(1E)-1-[(3E)-3-[1-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]prop-2-enylidene]-2-bicyclo[2.2.1]heptanylidene]ethyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 78320747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).