3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid

C36H48N2O3 — CID 59032730

About 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid

3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid (PubChem CID 59032730) has the molecular formula C36H48N2O3 and a molecular weight of 556.79 g/mol. Its IUPAC name is 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
• PubChem CID: 59032730
• Molecular Formula: C36H48N2O3
• Molecular Weight: 556.79 g/mol
• Exact Mass: 556.37
• IUPAC Name: 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
• SMILES: C=CCN(C(=O)CCc1ccc(C)cc1)C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2ccccc2)CC1
• InChI: InChI=1S/C36H48N2O3/c1-3-19-38(35(39)16-15-27-11-9-26(2)10-12-27)32-17-20-37(21-18-32)25-31-23-30(34(36(40)41)22-28-13-14-28)24-33(31)29-7-5-4-6-8-29/h3-12,28,30-34H,1,13-25H2,2H3,(H,40,41)/t30?,31-,33-,34?/m1/s1
• InChIKey: CRLGTALOROHGBF-RPOQBPDSSA-N
• XLogP: 6.72
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.79
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid (CID 59032730) is 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid is C=CCN(C(=O)CCc1ccc(C)cc1)C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2ccccc2)CC1.

What is the InChIKey of 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid?

The InChIKey is CRLGTALOROHGBF-RPOQBPDSSA-N. The full InChI is InChI=1S/C36H48N2O3/c1-3-19-38(35(39)16-15-27-11-9-26(2)10-12-27)32-17-20-37(21-18-32)25-31-23-30(34(36(40)41)22-28-13-14-28)24-33(31)29-7-5-4-6-8-29/h3-12,28,30-34H,1,13-25H2,2H3,(H,40,41)/t30?,31-,33-,34?/m1/s1.

What are the key properties of 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid?

3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid has a molecular weight of 556.79 g/mol, XLogP of 6.72, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid is sourced from PubChem (CID 59032730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).