methyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate

C46H52F4N8O4 — CID 144690018

IUPACmethyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCNC(C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CC(F)(F)CN5C(=O)CNC(=O)OC)[nH]4)c4c3C3CCC4C3)c3c2C2CCC3C2)[nH]1)C(C)C
InChIInChI=1S/C46H52F4N8O4/c1-22(2)40(51-3)43(60)58-21-46(49,50)16-34(58)42-53-18-32(56-42)30-12-10-28(37-24-6-8-26(14-24)39(30)37)27-9-11-29(38-25-7-5-23(13-25)36(27)38)31-17-52-41(55-31)33-15-45(47,48)20-57(33)35(59)19-54-44(61)62-4/h9-12,17-18,22-26,33-34,40,51H,5-8,13-16,19-21H2,1-4H3,(H,52,55)(H,53,56)(H,54,61)/t23?,24?,25?,26?,33?,34-,40?/m0/s1
InChIKeyJEKGWEAKZLVTBC-QHXGFIOXSA-N
MW856.97 g/mol
LogP8.28
Rot. Bonds10

About methyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 144690018) has the molecular formula C46H52F4N8O4 and a molecular weight of 856.97 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID144690018
Molecular FormulaC46H52F4N8O4
Molecular Weight856.97 g/mol
Exact Mass856.40
IUPAC Namemethyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCNC(C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CC(F)(F)CN5C(=O)CNC(=O)OC)[nH]4)c4c3C3CCC4C3)c3c2C2CCC3C2)[nH]1)C(C)C
InChIInChI=1S/C46H52F4N8O4/c1-22(2)40(51-3)43(60)58-21-46(49,50)16-34(58)42-53-18-32(56-42)30-12-10-28(37-24-6-8-26(14-24)39(30)37)27-9-11-29(38-25-7-5-23(13-25)36(27)38)31-17-52-41(55-31)33-15-45(47,48)20-57(33)35(59)19-54-44(61)62-4/h9-12,17-18,22-26,33-34,40,51H,5-8,13-16,19-21H2,1-4H3,(H,52,55)(H,53,56)(H,54,61)/t23?,24?,25?,26?,33?,34-,40?/m0/s1
InChIKeyJEKGWEAKZLVTBC-QHXGFIOXSA-N
XLogP8.28
TPSA148.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.97
LogP ≤ 58.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 144690018) is methyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate is CNC(C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CC(F)(F)CN5C(=O)CNC(=O)OC)[nH]4)c4c3C3CCC4C3)c3c2C2CCC3C2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is JEKGWEAKZLVTBC-QHXGFIOXSA-N. The full InChI is InChI=1S/C46H52F4N8O4/c1-22(2)40(51-3)43(60)58-21-46(49,50)16-34(58)42-53-18-32(56-42)30-12-10-28(37-24-6-8-26(14-24)39(30)37)27-9-11-29(38-25-7-5-23(13-25)36(27)38)31-17-52-41(55-31)33-15-45(47,48)20-57(33)35(59)19-54-44(61)62-4/h9-12,17-18,22-26,33-34,40,51H,5-8,13-16,19-21H2,1-4H3,(H,52,55)(H,53,56)(H,54,61)/t23?,24?,25?,26?,33?,34-,40?/m0/s1.
What are the key properties of methyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 856.97 g/mol, XLogP of 8.28, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 144690018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).