4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid

C33H34N8O12 — CID 159425328

About 4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid

4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 159425328) has the molecular formula C33H34N8O12 and a molecular weight of 734.68 g/mol. Its IUPAC name is 4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid
• PubChem CID: 159425328
• Molecular Formula: C33H34N8O12
• Molecular Weight: 734.68 g/mol
• Exact Mass: 734.23
• IUPAC Name: 4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid
• SMILES: COC(=O)c1ccnc(C(=O)O)c1.NCCNC(=O)c1ccnc(C(=O)O)c1.O=C(NCCNC(=O)c1ccnc(C(=O)O)c1)OCc1cccnc1
• InChI: InChI=1S/C16H16N4O5.C9H11N3O3.C8H7NO4/c21-14(12-3-5-18-13(8-12)15(22)23)19-6-7-20-16(24)25-10-11-2-1-4-17-9-11;10-2-4-12-8(13)6-1-3-11-7(5-6)9(14)15;1-13-8(12)5-2-3-9-6(4-5)7(10)11/h1-5,8-9H,6-7,10H2,(H,19,21)(H,20,24)(H,22,23);1,3,5H,2,4,10H2,(H,12,13)(H,14,15);2-4H,1H3,(H,10,11)
• InChIKey: LQGWGLXPYBCUKV-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 312.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.68
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid?

The IUPAC name of 4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid (CID 159425328) is 4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid?

The canonical SMILES for 4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid is COC(=O)c1ccnc(C(=O)O)c1.NCCNC(=O)c1ccnc(C(=O)O)c1.O=C(NCCNC(=O)c1ccnc(C(=O)O)c1)OCc1cccnc1.

What is the InChIKey of 4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid?

The InChIKey is LQGWGLXPYBCUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5.C9H11N3O3.C8H7NO4/c21-14(12-3-5-18-13(8-12)15(22)23)19-6-7-20-16(24)25-10-11-2-1-4-17-9-11;10-2-4-12-8(13)6-1-3-11-7(5-6)9(14)15;1-13-8(12)5-2-3-9-6(4-5)7(10)11/h1-5,8-9H,6-7,10H2,(H,19,21)(H,20,24)(H,22,23);1,3,5H,2,4,10H2,(H,12,13)(H,14,15);2-4H,1H3,(H,10,11).

What are the key properties of 4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid?

4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 734.68 g/mol, XLogP of 0.87, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 159425328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).