5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid

C25H33N3O3 — CID 40777708

IUPAC5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid
SMILESCc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CCCC(=O)O)C1
InChIInChI=1S/C25H33N3O3/c1-16-24(18-9-12-20(15-18)26-22(29)7-6-8-23(30)31)17(2)28(27-16)21-13-10-19(11-14-21)25(3,4)5/h9-14,18,20H,6-8,15H2,1-5H3,(H,26,29)(H,30,31)/t18-,20-/m1/s1
InChIKeyAAQDYZARWBIMEO-UYAOXDASSA-N
MW423.56 g/mol
LogP4.57
Rot. Bonds7

About 5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid

5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid (PubChem CID 40777708) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid
PubChem CID40777708
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid
SMILESCc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CCCC(=O)O)C1
InChIInChI=1S/C25H33N3O3/c1-16-24(18-9-12-20(15-18)26-22(29)7-6-8-23(30)31)17(2)28(27-16)21-13-10-19(11-14-21)25(3,4)5/h9-14,18,20H,6-8,15H2,1-5H3,(H,26,29)(H,30,31)/t18-,20-/m1/s1
InChIKeyAAQDYZARWBIMEO-UYAOXDASSA-N
XLogP4.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid (CID 40777708) is 5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid is Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CCCC(=O)O)C1.
What is the InChIKey of 5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid?
The InChIKey is AAQDYZARWBIMEO-UYAOXDASSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-16-24(18-9-12-20(15-18)26-22(29)7-6-8-23(30)31)17(2)28(27-16)21-13-10-19(11-14-21)25(3,4)5/h9-14,18,20H,6-8,15H2,1-5H3,(H,26,29)(H,30,31)/t18-,20-/m1/s1.
What are the key properties of 5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid?
5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid has a molecular weight of 423.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 40777708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).