[2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

C46H49F2N7O6 — CID 67682227

IUPAC[2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)O)C6CCOCC6)[nH]5)ccc3-4)cc2)[nH]1
InChIInChI=1S/C46H49F2N7O6/c1-45(2,3)61-44(59)55-19-5-7-38(55)41-49-24-35(51-41)27-10-8-26(9-11-27)29-12-14-31-32-15-13-30(23-34(32)46(47,48)33(31)22-29)36-25-50-40(52-36)37-6-4-18-54(37)42(56)39(53-43(57)58)28-16-20-60-21-17-28/h8-15,22-25,28,37-39,53H,4-7,16-21H2,1-3H3,(H,49,51)(H,50,52)(H,57,58)/t37-,38-,39?/m0/s1
InChIKeyQCGPSJOSCHNLJF-QZMHTSLDSA-N
MW833.94 g/mol
LogP9.05
Rot. Bonds8

About [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

[2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (PubChem CID 67682227) has the molecular formula C46H49F2N7O6 and a molecular weight of 833.94 g/mol. Its IUPAC name is [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
PubChem CID67682227
Molecular FormulaC46H49F2N7O6
Molecular Weight833.94 g/mol
Exact Mass833.37
IUPAC Name[2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)O)C6CCOCC6)[nH]5)ccc3-4)cc2)[nH]1
InChIInChI=1S/C46H49F2N7O6/c1-45(2,3)61-44(59)55-19-5-7-38(55)41-49-24-35(51-41)27-10-8-26(9-11-27)29-12-14-31-32-15-13-30(23-34(32)46(47,48)33(31)22-29)36-25-50-40(52-36)37-6-4-18-54(37)42(56)39(53-43(57)58)28-16-20-60-21-17-28/h8-15,22-25,28,37-39,53H,4-7,16-21H2,1-3H3,(H,49,51)(H,50,52)(H,57,58)/t37-,38-,39?/m0/s1
InChIKeyQCGPSJOSCHNLJF-QZMHTSLDSA-N
XLogP9.05
TPSA165.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.94
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?
The IUPAC name of [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (CID 67682227) is [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)O)C6CCOCC6)[nH]5)ccc3-4)cc2)[nH]1.
What is the InChIKey of [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?
The InChIKey is QCGPSJOSCHNLJF-QZMHTSLDSA-N. The full InChI is InChI=1S/C46H49F2N7O6/c1-45(2,3)61-44(59)55-19-5-7-38(55)41-49-24-35(51-41)27-10-8-26(9-11-27)29-12-14-31-32-15-13-30(23-34(32)46(47,48)33(31)22-29)36-25-50-40(52-36)37-6-4-18-54(37)42(56)39(53-43(57)58)28-16-20-60-21-17-28/h8-15,22-25,28,37-39,53H,4-7,16-21H2,1-3H3,(H,49,51)(H,50,52)(H,57,58)/t37-,38-,39?/m0/s1.
What are the key properties of [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?
[2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid has a molecular weight of 833.94 g/mol, XLogP of 9.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 67682227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).