[5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid

C32H30FN5O6 — CID 22448546

IUPAC[5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
SMILESCC1(C)OC2CN(c3cc(NC(=O)O)c(NC(=O)CC(=O)c4cccc(-n5ccnc5)c4)cc3-c3ccc(F)cc3)CC2O1
InChIInChI=1S/C32H30FN5O6/c1-32(2)43-28-16-38(17-29(28)44-32)26-14-25(36-31(41)42)24(13-23(26)19-6-8-21(33)9-7-19)35-30(40)15-27(39)20-4-3-5-22(12-20)37-11-10-34-18-37/h3-14,18,28-29,36H,15-17H2,1-2H3,(H,35,40)(H,41,42)
InChIKeyPFLMZFVRBONSLT-UHFFFAOYSA-N
MW599.62 g/mol
LogP5.32
Rot. Bonds8

About [5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid

[5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid (PubChem CID 22448546) has the molecular formula C32H30FN5O6 and a molecular weight of 599.62 g/mol. Its IUPAC name is [5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
PubChem CID22448546
Molecular FormulaC32H30FN5O6
Molecular Weight599.62 g/mol
Exact Mass599.22
IUPAC Name[5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
SMILESCC1(C)OC2CN(c3cc(NC(=O)O)c(NC(=O)CC(=O)c4cccc(-n5ccnc5)c4)cc3-c3ccc(F)cc3)CC2O1
InChIInChI=1S/C32H30FN5O6/c1-32(2)43-28-16-38(17-29(28)44-32)26-14-25(36-31(41)42)24(13-23(26)19-6-8-21(33)9-7-19)35-30(40)15-27(39)20-4-3-5-22(12-20)37-11-10-34-18-37/h3-14,18,28-29,36H,15-17H2,1-2H3,(H,35,40)(H,41,42)
InChIKeyPFLMZFVRBONSLT-UHFFFAOYSA-N
XLogP5.32
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?
The IUPAC name of [5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid (CID 22448546) is [5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid.
What is the SMILES notation for [5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?
The canonical SMILES for [5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid is CC1(C)OC2CN(c3cc(NC(=O)O)c(NC(=O)CC(=O)c4cccc(-n5ccnc5)c4)cc3-c3ccc(F)cc3)CC2O1.
What is the InChIKey of [5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?
The InChIKey is PFLMZFVRBONSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O6/c1-32(2)43-28-16-38(17-29(28)44-32)26-14-25(36-31(41)42)24(13-23(26)19-6-8-21(33)9-7-19)35-30(40)15-27(39)20-4-3-5-22(12-20)37-11-10-34-18-37/h3-14,18,28-29,36H,15-17H2,1-2H3,(H,35,40)(H,41,42).
What are the key properties of [5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?
[5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid has a molecular weight of 599.62 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 22448546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).