3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid

C25H35BrN2O4 — CID 156540319

IUPAC3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid
SMILESCOC(=O)/C(=C(\C)NC(C)C1CC2CN(CC(C)(C)C(=O)O)CC2C1)c1ccccc1Br
InChIInChI=1S/C25H35BrN2O4/c1-15(27-16(2)22(23(29)32-5)20-8-6-7-9-21(20)26)17-10-18-12-28(13-19(18)11-17)14-25(3,4)24(30)31/h6-9,15,17-19,27H,10-14H2,1-5H3,(H,30,31)/b22-16+
InChIKeyZEPZWMCLRXUMEK-CJLVFECKSA-N
MW507.47 g/mol
LogP4.40
Rot. Bonds8

About 3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 156540319) has the molecular formula C25H35BrN2O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is 3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID156540319
Molecular FormulaC25H35BrN2O4
Molecular Weight507.47 g/mol
Exact Mass506.18
IUPAC Name3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid
SMILESCOC(=O)/C(=C(\C)NC(C)C1CC2CN(CC(C)(C)C(=O)O)CC2C1)c1ccccc1Br
InChIInChI=1S/C25H35BrN2O4/c1-15(27-16(2)22(23(29)32-5)20-8-6-7-9-21(20)26)17-10-18-12-28(13-19(18)11-17)14-25(3,4)24(30)31/h6-9,15,17-19,27H,10-14H2,1-5H3,(H,30,31)/b22-16+
InChIKeyZEPZWMCLRXUMEK-CJLVFECKSA-N
XLogP4.40
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid (CID 156540319) is 3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid is COC(=O)/C(=C(\C)NC(C)C1CC2CN(CC(C)(C)C(=O)O)CC2C1)c1ccccc1Br.
What is the InChIKey of 3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is ZEPZWMCLRXUMEK-CJLVFECKSA-N. The full InChI is InChI=1S/C25H35BrN2O4/c1-15(27-16(2)22(23(29)32-5)20-8-6-7-9-21(20)26)17-10-18-12-28(13-19(18)11-17)14-25(3,4)24(30)31/h6-9,15,17-19,27H,10-14H2,1-5H3,(H,30,31)/b22-16+.
What are the key properties of 3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid?
3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 507.47 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 156540319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).