methyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate

C40H50F2N6O4 — CID 70687797

IUPACmethyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate
SMILESCOC(=O)N[C@H](/C(F)=C(\C)[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)/C(C)=C(\F)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C40H50F2N6O4/c1-21(2)35(47-39(49)51-9)33(41)23(5)25(7)37-43-19-31(45-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-20-44-38(46-32)26(8)24(6)34(42)36(22(3)4)48-40(50)52-10/h11-22,25-26,35-36H,1-10H3,(H,43,45)(H,44,46)(H,47,49)(H,48,50)/b33-23-,34-24-/t25-,26-,35+,36+/m1/s1
InChIKeyMGAVKBZQANXLAC-WCPXMGFXSA-N
MW716.87 g/mol
LogP9.59
Rot. Bonds13

About methyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate

methyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate (PubChem CID 70687797) has the molecular formula C40H50F2N6O4 and a molecular weight of 716.87 g/mol. Its IUPAC name is methyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate
PubChem CID70687797
Molecular FormulaC40H50F2N6O4
Molecular Weight716.87 g/mol
Exact Mass716.39
IUPAC Namemethyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate
SMILESCOC(=O)N[C@H](/C(F)=C(\C)[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)/C(C)=C(\F)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C40H50F2N6O4/c1-21(2)35(47-39(49)51-9)33(41)23(5)25(7)37-43-19-31(45-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-20-44-38(46-32)26(8)24(6)34(42)36(22(3)4)48-40(50)52-10/h11-22,25-26,35-36H,1-10H3,(H,43,45)(H,44,46)(H,47,49)(H,48,50)/b33-23-,34-24-/t25-,26-,35+,36+/m1/s1
InChIKeyMGAVKBZQANXLAC-WCPXMGFXSA-N
XLogP9.59
TPSA134.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate?
The IUPAC name of methyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate (CID 70687797) is methyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate.
What is the SMILES notation for methyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate?
The canonical SMILES for methyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate is COC(=O)N[C@H](/C(F)=C(\C)[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)/C(C)=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-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate?
The InChIKey is MGAVKBZQANXLAC-WCPXMGFXSA-N. The full InChI is InChI=1S/C40H50F2N6O4/c1-21(2)35(47-39(49)51-9)33(41)23(5)25(7)37-43-19-31(45-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-20-44-38(46-32)26(8)24(6)34(42)36(22(3)4)48-40(50)52-10/h11-22,25-26,35-36H,1-10H3,(H,43,45)(H,44,46)(H,47,49)(H,48,50)/b33-23-,34-24-/t25-,26-,35+,36+/m1/s1.
What are the key properties of methyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate?
methyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate has a molecular weight of 716.87 g/mol, XLogP of 9.59, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z,3S,6R)-4-fluoro-6-[5-[4-[4-[2-[(Z,2R,5S)-4-fluoro-5-(methoxycarbonylamino)-3,6-dimethylhept-3-en-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylhept-4-en-3-yl]carbamate is sourced from PubChem (CID 70687797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).