4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid

C29H28N8O7 — CID 170187362

About 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid

4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 170187362) has the molecular formula C29H28N8O7 and a molecular weight of 600.59 g/mol. Its IUPAC name is 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
• PubChem CID: 170187362
• Molecular Formula: C29H28N8O7
• Molecular Weight: 600.59 g/mol
• Exact Mass: 600.21
• IUPAC Name: 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
• SMILES: N/C(=C\N(N)c1ccc(C(=O)O)c(O)c1)c1cc(C(=O)NC2CCCC2)cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)n1
• InChI: InChI=1S/C29H28N8O7/c30-21(13-36(31)17-5-7-19(28(41)42)25(38)11-17)22-9-15(27(40)32-16-3-1-2-4-16)10-23(33-22)24-14-37(35-34-24)18-6-8-20(29(43)44)26(39)12-18/h5-14,16,38-39H,1-4,30-31H2,(H,32,40)(H,41,42)(H,43,44)/b21-13-
• InChIKey: VLBSMNWLDDKGEQ-BKUYFWCQSA-N
• XLogP: 2.45
• TPSA: 243.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (CID 170187362) is 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is N/C(=C\N(N)c1ccc(C(=O)O)c(O)c1)c1cc(C(=O)NC2CCCC2)cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)n1.

What is the InChIKey of 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?

The InChIKey is VLBSMNWLDDKGEQ-BKUYFWCQSA-N. The full InChI is InChI=1S/C29H28N8O7/c30-21(13-36(31)17-5-7-19(28(41)42)25(38)11-17)22-9-15(27(40)32-16-3-1-2-4-16)10-23(33-22)24-14-37(35-34-24)18-6-8-20(29(43)44)26(39)12-18/h5-14,16,38-39H,1-4,30-31H2,(H,32,40)(H,41,42)(H,43,44)/b21-13-.

What are the key properties of 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?

4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 600.59 g/mol, XLogP of 2.45, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 170187362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).