(2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate

C34H47NO6 — CID 70888587

About (2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate

(2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate (PubChem CID 70888587) has the molecular formula C34H47NO6 and a molecular weight of 565.75 g/mol. Its IUPAC name is (2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: (2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate
• PubChem CID: 70888587
• Molecular Formula: C34H47NO6
• Molecular Weight: 565.75 g/mol
• Exact Mass: 565.34
• IUPAC Name: (2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate
• SMILES: Cc1ccccc1COC(=O)C(C)NC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C34H47NO6/c1-24-12-10-11-15-27(24)23-41-34(40)25(2)35-33(39)17-9-4-3-8-16-29-30(32(38)22-31(29)37)21-20-28(36)19-18-26-13-6-5-7-14-26/h3,5-8,10-15,25,28-32,36-38H,4,9,16-23H2,1-2H3,(H,35,39)/b8-3-/t25?,28-,29+,30+,31-,32+/m0/s1
• InChIKey: AAPBLDVZXSGESV-GOEYYMFKSA-N
• XLogP: 4.79
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.75
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate?

The IUPAC name of (2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate (CID 70888587) is (2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate.

What is the SMILES notation for (2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate?

The canonical SMILES for (2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate is Cc1ccccc1COC(=O)C(C)NC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O.

What is the InChIKey of (2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate?

The InChIKey is AAPBLDVZXSGESV-GOEYYMFKSA-N. The full InChI is InChI=1S/C34H47NO6/c1-24-12-10-11-15-27(24)23-41-34(40)25(2)35-33(39)17-9-4-3-8-16-29-30(32(38)22-31(29)37)21-20-28(36)19-18-26-13-6-5-7-14-26/h3,5-8,10-15,25,28-32,36-38H,4,9,16-23H2,1-2H3,(H,35,39)/b8-3-/t25?,28-,29+,30+,31-,32+/m0/s1.

What are the key properties of (2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate?

(2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate has a molecular weight of 565.75 g/mol, XLogP of 4.79, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate is sourced from PubChem (CID 70888587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).