4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid

C24H20Cl6N10O5 — CID 155446380

IUPAC4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid
SMILESCCNC(=O)c1cc(/C(N)=C/N(N)c2c(Cl)c(Cl)nc(C(=O)O)c2Cl)nc(/C(N)=C/N(N)c2c(Cl)c(Cl)nc(C(=O)O)c2Cl)c1
InChIInChI=1S/C24H20Cl6N10O5/c1-2-35-22(41)7-3-10(8(31)5-39(33)18-12(25)16(23(42)43)37-20(29)14(18)27)36-11(4-7)9(32)6-40(34)19-13(26)17(24(44)45)38-21(30)15(19)28/h3-6H,2,31-34H2,1H3,(H,35,41)(H,42,43)(H,44,45)/b8-5-,9-6-
InChIKeyVSBYCMCHUFZCNU-VVRUXRSYSA-N
MW741.21 g/mol
LogP4.21
Rot. Bonds10

About 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid

4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid (PubChem CID 155446380) has the molecular formula C24H20Cl6N10O5 and a molecular weight of 741.21 g/mol. Its IUPAC name is 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid
PubChem CID155446380
Molecular FormulaC24H20Cl6N10O5
Molecular Weight741.21 g/mol
Exact Mass737.97
IUPAC Name4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid
SMILESCCNC(=O)c1cc(/C(N)=C/N(N)c2c(Cl)c(Cl)nc(C(=O)O)c2Cl)nc(/C(N)=C/N(N)c2c(Cl)c(Cl)nc(C(=O)O)c2Cl)c1
InChIInChI=1S/C24H20Cl6N10O5/c1-2-35-22(41)7-3-10(8(31)5-39(33)18-12(25)16(23(42)43)37-20(29)14(18)27)36-11(4-7)9(32)6-40(34)19-13(26)17(24(44)45)38-21(30)15(19)28/h3-6H,2,31-34H2,1H3,(H,35,41)(H,42,43)(H,44,45)/b8-5-,9-6-
InChIKeyVSBYCMCHUFZCNU-VVRUXRSYSA-N
XLogP4.21
TPSA252.93 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.21
LogP ≤ 54.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid?
The IUPAC name of 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid (CID 155446380) is 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid.
What is the SMILES notation for 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid?
The canonical SMILES for 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid is CCNC(=O)c1cc(/C(N)=C/N(N)c2c(Cl)c(Cl)nc(C(=O)O)c2Cl)nc(/C(N)=C/N(N)c2c(Cl)c(Cl)nc(C(=O)O)c2Cl)c1.
What is the InChIKey of 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid?
The InChIKey is VSBYCMCHUFZCNU-VVRUXRSYSA-N. The full InChI is InChI=1S/C24H20Cl6N10O5/c1-2-35-22(41)7-3-10(8(31)5-39(33)18-12(25)16(23(42)43)37-20(29)14(18)27)36-11(4-7)9(32)6-40(34)19-13(26)17(24(44)45)38-21(30)15(19)28/h3-6H,2,31-34H2,1H3,(H,35,41)(H,42,43)(H,44,45)/b8-5-,9-6-.
What are the key properties of 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid?
4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid has a molecular weight of 741.21 g/mol, XLogP of 4.21, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[amino-(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-3,5,6-trichloropyridine-2-carboxylic acid is sourced from PubChem (CID 155446380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).