methyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate

C42H50F2N6O4 — CID 57404517

IUPACmethyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](/C(F)=C1\CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCC/C5=C(/F)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C42H50F2N6O4/c1-23(2)37(49-41(51)53-5)35(43)29-9-7-11-31(29)39-45-21-33(47-39)27-17-13-25(14-18-27)26-15-19-28(20-16-26)34-22-46-40(48-34)32-12-8-10-30(32)36(44)38(24(3)4)50-42(52)54-6/h13-24,31-32,37-38H,7-12H2,1-6H3,(H,45,47)(H,46,48)(H,49,51)(H,50,52)/b35-29-,36-30-/t31-,32-,37+,38+/m1/s1
InChIKeyFKYOFGXMDPPHMZ-HZWGASCGSA-N
MW740.90 g/mol
LogP9.88
Rot. Bonds11

About methyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate

methyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate (PubChem CID 57404517) has the molecular formula C42H50F2N6O4 and a molecular weight of 740.90 g/mol. Its IUPAC name is methyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate
PubChem CID57404517
Molecular FormulaC42H50F2N6O4
Molecular Weight740.90 g/mol
Exact Mass740.39
IUPAC Namemethyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](/C(F)=C1\CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCC/C5=C(/F)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C42H50F2N6O4/c1-23(2)37(49-41(51)53-5)35(43)29-9-7-11-31(29)39-45-21-33(47-39)27-17-13-25(14-18-27)26-15-19-28(20-16-26)34-22-46-40(48-34)32-12-8-10-30(32)36(44)38(24(3)4)50-42(52)54-6/h13-24,31-32,37-38H,7-12H2,1-6H3,(H,45,47)(H,46,48)(H,49,51)(H,50,52)/b35-29-,36-30-/t31-,32-,37+,38+/m1/s1
InChIKeyFKYOFGXMDPPHMZ-HZWGASCGSA-N
XLogP9.88
TPSA134.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.90
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate 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 methyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate?
The IUPAC name of methyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate (CID 57404517) is methyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate is COC(=O)N[C@H](/C(F)=C1\CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCC/C5=C(/F)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate?
The InChIKey is FKYOFGXMDPPHMZ-HZWGASCGSA-N. The full InChI is InChI=1S/C42H50F2N6O4/c1-23(2)37(49-41(51)53-5)35(43)29-9-7-11-31(29)39-45-21-33(47-39)27-17-13-25(14-18-27)26-15-19-28(20-16-26)34-22-46-40(48-34)32-12-8-10-30(32)36(44)38(24(3)4)50-42(52)54-6/h13-24,31-32,37-38H,7-12H2,1-6H3,(H,45,47)(H,46,48)(H,49,51)(H,50,52)/b35-29-,36-30-/t31-,32-,37+,38+/m1/s1.
What are the key properties of methyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate?
methyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate has a molecular weight of 740.90 g/mol, XLogP of 9.88, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1Z,2S)-1-fluoro-1-[(2R)-2-[5-[4-[4-[2-[(1R,2Z)-2-[(2S)-1-fluoro-2-(methoxycarbonylamino)-3-methylbutylidene]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentylidene]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 57404517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).