2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid

C27H30N2O8 — CID 153295174

About 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid

2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid (PubChem CID 153295174) has the molecular formula C27H30N2O8 and a molecular weight of 510.54 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid
• PubChem CID: 153295174
• Molecular Formula: C27H30N2O8
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.20
• IUPAC Name: 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid
• SMILES: C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1CO
• InChI: InChI=1S/C27H30N2O8/c1-5-17-10-21(25(32)33)20(11-18(17)13-30)19-8-9-22(24(31)28-12-16-6-7-16)29-23(19)27(35)37-15(4)36-26(34)14(2)3/h5,8-11,14-16,30H,1,6-7,12-13H2,2-4H3,(H,28,31)(H,32,33)
• InChIKey: FYUZSEBTLNZFQM-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 152.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
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-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid?

The IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid (CID 153295174) is 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid.

What is the SMILES notation for 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid?

The canonical SMILES for 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1CO.

What is the InChIKey of 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid?

The InChIKey is FYUZSEBTLNZFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O8/c1-5-17-10-21(25(32)33)20(11-18(17)13-30)19-8-9-22(24(31)28-12-16-6-7-16)29-23(19)27(35)37-15(4)36-26(34)14(2)3/h5,8-11,14-16,30H,1,6-7,12-13H2,2-4H3,(H,28,31)(H,32,33).

What are the key properties of 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid?

2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid has a molecular weight of 510.54 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 153295174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).