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

C27H37N3O3 — CID 40777714

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

5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 40777714) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 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]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 40777714
• Molecular Formula: C27H37N3O3
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.28
• IUPAC Name: 5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C1
• InChI: InChI=1S/C27H37N3O3/c1-17-25(18(2)30(29-17)22-12-9-20(10-13-22)26(3,4)5)19-8-11-21(14-19)28-23(31)15-27(6,7)16-24(32)33/h8-13,19,21H,14-16H2,1-7H3,(H,28,31)(H,32,33)/t19-,21-/m1/s1
• InChIKey: ICFXXNSEAAUCBX-TZIWHRDSSA-N
• XLogP: 5.21
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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]-3,3-dimethyl-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]-3,3-dimethyl-5-oxopentanoic acid (CID 40777714) is 5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-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]-3,3-dimethyl-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]-3,3-dimethyl-5-oxopentanoic acid is Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC(C)(C)CC(=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]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is ICFXXNSEAAUCBX-TZIWHRDSSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-17-25(18(2)30(29-17)22-12-9-20(10-13-22)26(3,4)5)19-8-11-21(14-19)28-23(31)15-27(6,7)16-24(32)33/h8-13,19,21H,14-16H2,1-7H3,(H,28,31)(H,32,33)/t19-,21-/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]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 451.61 g/mol, XLogP of 5.21, 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]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 40777714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).