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

C29H39N3O3 — CID 40777710

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

2-[1-[2-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 40777710) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-[1-[2-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
• PubChem CID: 40777710
• Molecular Formula: C29H39N3O3
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.30
• IUPAC Name: 2-[1-[2-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
• SMILES: Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)C1
• InChI: InChI=1S/C29H39N3O3/c1-19-27(20(2)32(31-19)24-12-9-22(10-13-24)28(3,4)5)21-8-11-23(16-21)30-25(33)17-29(18-26(34)35)14-6-7-15-29/h8-13,21,23H,6-7,14-18H2,1-5H3,(H,30,33)(H,34,35)/t21-,23-/m1/s1
• InChIKey: OAGDPNGQFQRHGX-FYYLOGMGSA-N
• XLogP: 5.74
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	5.74
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 2-[1-[2-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid?

The IUPAC name of 2-[1-[2-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid (CID 40777710) is 2-[1-[2-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid.

What is the SMILES notation for 2-[1-[2-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid?

The canonical SMILES for 2-[1-[2-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid is Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)C1.

What is the InChIKey of 2-[1-[2-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid?

The InChIKey is OAGDPNGQFQRHGX-FYYLOGMGSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-19-27(20(2)32(31-19)24-12-9-22(10-13-24)28(3,4)5)21-8-11-23(16-21)30-25(33)17-29(18-26(34)35)14-6-7-15-29/h8-13,21,23H,6-7,14-18H2,1-5H3,(H,30,33)(H,34,35)/t21-,23-/m1/s1.

What are the key properties of 2-[1-[2-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid?

2-[1-[2-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 477.65 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 40777710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).