2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid

C28H32N2O8 — CID 142339456

About 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid

2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (PubChem CID 142339456) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
• PubChem CID: 142339456
• Molecular Formula: C28H32N2O8
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
• SMILES: C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)C[C@@H](C)CC)cc1OC
• InChI: InChI=1S/C28H32N2O8/c1-5-16(3)11-24(31)37-15-38-28(35)25-19(9-10-22(30-25)26(32)29-14-17-7-8-17)20-13-23(36-4)18(6-2)12-21(20)27(33)34/h6,9-10,12-13,16-17H,2,5,7-8,11,14-15H2,1,3-4H3,(H,29,32)(H,33,34)/t16-/m0/s1
• InChIKey: FFGAMOAJEKISAC-INIZCTEOSA-N
• XLogP: 4.33
• TPSA: 141.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?

The IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (CID 142339456) is 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.

What is the SMILES notation for 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?

The canonical SMILES for 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)C[C@@H](C)CC)cc1OC.

What is the InChIKey of 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?

The InChIKey is FFGAMOAJEKISAC-INIZCTEOSA-N. The full InChI is InChI=1S/C28H32N2O8/c1-5-16(3)11-24(31)37-15-38-28(35)25-19(9-10-22(30-25)26(32)29-14-17-7-8-17)20-13-23(36-4)18(6-2)12-21(20)27(33)34/h6,9-10,12-13,16-17H,2,5,7-8,11,14-15H2,1,3-4H3,(H,29,32)(H,33,34)/t16-/m0/s1.

What are the key properties of 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?

2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid has a molecular weight of 524.57 g/mol, XLogP of 4.33, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is sourced from PubChem (CID 142339456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).