(3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid

C27H31F2N3O5 — CID 24901661

IUPAC(3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)c(F)c2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C27H31F2N3O5/c1-16(2)25-24(27(37)30-15-17-6-4-3-5-7-17)31-26(18-8-9-21(28)22(29)12-18)32(25)11-10-19(33)13-20(34)14-23(35)36/h3-9,12,16,19-20,33-34H,10-11,13-15H2,1-2H3,(H,30,37)(H,35,36)/t19-,20-/m1/s1
InChIKeyVBYMTGCWOPVZIK-WOJBJXKFSA-N
MW515.56 g/mol
LogP3.86
Rot. Bonds12

About (3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 24901661) has the molecular formula C27H31F2N3O5 and a molecular weight of 515.56 g/mol. Its IUPAC name is (3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID24901661
Molecular FormulaC27H31F2N3O5
Molecular Weight515.56 g/mol
Exact Mass515.22
IUPAC Name(3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)c(F)c2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C27H31F2N3O5/c1-16(2)25-24(27(37)30-15-17-6-4-3-5-7-17)31-26(18-8-9-21(28)22(29)12-18)32(25)11-10-19(33)13-20(34)14-23(35)36/h3-9,12,16,19-20,33-34H,10-11,13-15H2,1-2H3,(H,30,37)(H,35,36)/t19-,20-/m1/s1
InChIKeyVBYMTGCWOPVZIK-WOJBJXKFSA-N
XLogP3.86
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid (CID 24901661) is (3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)c(F)c2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is VBYMTGCWOPVZIK-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H31F2N3O5/c1-16(2)25-24(27(37)30-15-17-6-4-3-5-7-17)31-26(18-8-9-21(28)22(29)12-18)32(25)11-10-19(33)13-20(34)14-23(35)36/h3-9,12,16,19-20,33-34H,10-11,13-15H2,1-2H3,(H,30,37)(H,35,36)/t19-,20-/m1/s1.
What are the key properties of (3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 515.56 g/mol, XLogP of 3.86, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 24901661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).