7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid

C30H34FN3O6 — CID 54315601

IUPAC7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCC(C)c1nc(-c2ccc(F)cc2)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1C=CC(O)CC(=O)CC(=O)O
InChIInChI=1S/C30H34FN3O6/c1-18(2)28-33-26(19-9-11-21(31)12-10-19)27(34(28)14-13-23(35)16-24(36)17-25(37)38)20-7-6-8-22(15-20)32-29(39)40-30(3,4)5/h6-15,18,23,35H,16-17H2,1-5H3,(H,32,39)(H,37,38)
InChIKeySNXXDQVXPIPDGU-UHFFFAOYSA-N
MW551.62 g/mol
LogP6.09
Rot. Bonds10

About 7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid

7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid (PubChem CID 54315601) has the molecular formula C30H34FN3O6 and a molecular weight of 551.62 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid.

Molecular Properties

Compound Name7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid
PubChem CID54315601
Molecular FormulaC30H34FN3O6
Molecular Weight551.62 g/mol
Exact Mass551.24
IUPAC Name7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCC(C)c1nc(-c2ccc(F)cc2)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1C=CC(O)CC(=O)CC(=O)O
InChIInChI=1S/C30H34FN3O6/c1-18(2)28-33-26(19-9-11-21(31)12-10-19)27(34(28)14-13-23(35)16-24(36)17-25(37)38)20-7-6-8-22(15-20)32-29(39)40-30(3,4)5/h6-15,18,23,35H,16-17H2,1-5H3,(H,32,39)(H,37,38)
InChIKeySNXXDQVXPIPDGU-UHFFFAOYSA-N
XLogP6.09
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The IUPAC name of 7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid (CID 54315601) is 7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid.
What is the SMILES notation for 7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The canonical SMILES for 7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid is CC(C)c1nc(-c2ccc(F)cc2)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1C=CC(O)CC(=O)CC(=O)O.
What is the InChIKey of 7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The InChIKey is SNXXDQVXPIPDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O6/c1-18(2)28-33-26(19-9-11-21(31)12-10-19)27(34(28)14-13-23(35)16-24(36)17-25(37)38)20-7-6-8-22(15-20)32-29(39)40-30(3,4)5/h6-15,18,23,35H,16-17H2,1-5H3,(H,32,39)(H,37,38).
What are the key properties of 7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid?
7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid has a molecular weight of 551.62 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-fluorophenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoic acid is sourced from PubChem (CID 54315601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).