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

C25H25N7O8 — CID 155446901

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

4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-methoxycarbonyl-2-pyridinyl]ethenyl]amino]-2-hydroxybenzoic acid (PubChem CID 155446901) has the molecular formula C25H25N7O8 and a molecular weight of 551.52 g/mol. Its IUPAC name is 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-methoxycarbonyl-2-pyridinyl]ethenyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-methoxycarbonyl-2-pyridinyl]ethenyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 155446901
• Molecular Formula: C25H25N7O8
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.18
• IUPAC Name: 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-methoxycarbonyl-2-pyridinyl]ethenyl]amino]-2-hydroxybenzoic acid
• SMILES: COC(=O)c1cc(/C(N)=C/N(N)c2ccc(C(=O)O)c(O)c2)nc(/C(N)=C/N(N)c2ccc(C(=O)O)c(O)c2)c1
• InChI: InChI=1S/C25H25N7O8/c1-40-25(39)12-6-19(17(26)10-31(28)13-2-4-15(23(35)36)21(33)8-13)30-20(7-12)18(27)11-32(29)14-3-5-16(24(37)38)22(34)9-14/h2-11,33-34H,26-29H2,1H3,(H,35,36)(H,37,38)/b17-10-,18-11-
• InChIKey: CJDOLVDOUUPCMB-IWSCKCOWSA-N
• XLogP: 0.95
• TPSA: 264.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-methoxycarbonyl-2-pyridinyl]ethenyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-methoxycarbonyl-2-pyridinyl]ethenyl]amino]-2-hydroxybenzoic acid (CID 155446901) is 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-methoxycarbonyl-2-pyridinyl]ethenyl]amino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-methoxycarbonyl-2-pyridinyl]ethenyl]amino]-2-hydroxybenzoic acid is COC(=O)c1cc(/C(N)=C/N(N)c2ccc(C(=O)O)c(O)c2)nc(/C(N)=C/N(N)c2ccc(C(=O)O)c(O)c2)c1.

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

The InChIKey is CJDOLVDOUUPCMB-IWSCKCOWSA-N. The full InChI is InChI=1S/C25H25N7O8/c1-40-25(39)12-6-19(17(26)10-31(28)13-2-4-15(23(35)36)21(33)8-13)30-20(7-12)18(27)11-32(29)14-3-5-16(24(37)38)22(34)9-14/h2-11,33-34H,26-29H2,1H3,(H,35,36)(H,37,38)/b17-10-,18-11-.

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

4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-methoxycarbonyl-2-pyridinyl]ethenyl]amino]-2-hydroxybenzoic acid has a molecular weight of 551.52 g/mol, XLogP of 0.95, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-methoxycarbonyl-2-pyridinyl]ethenyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 155446901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).