3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid

C26H47N7O5 — CID 89257614

IUPAC3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid
SMILES[H]/N=C(C/N=C(\C)N/C(=C\N(O)C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCCC)CC)\C(C)=N\[H]
InChIInChI=1S/C26H47N7O5/c1-7-10-11-12-13-32(6)17-24(34)22(14-25(35)36)31-26(37)23(9-3)33(38)16-20(8-2)30-19(5)29-15-21(28)18(4)27/h16,22-23,27-28,38H,7-15,17H2,1-6H3,(H,29,30)(H,31,37)(H,35,36)/b20-16-,27-18+,28-21-
InChIKeyWXLZEMOZKKNPHR-HOLXSBOFSA-N
MW537.71 g/mol
LogP2.82
Rot. Bonds20

About 3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid

3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid (PubChem CID 89257614) has the molecular formula C26H47N7O5 and a molecular weight of 537.71 g/mol. Its IUPAC name is 3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid
PubChem CID89257614
Molecular FormulaC26H47N7O5
Molecular Weight537.71 g/mol
Exact Mass537.36
IUPAC Name3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid
SMILES[H]/N=C(C/N=C(\C)N/C(=C\N(O)C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCCC)CC)\C(C)=N\[H]
InChIInChI=1S/C26H47N7O5/c1-7-10-11-12-13-32(6)17-24(34)22(14-25(35)36)31-26(37)23(9-3)33(38)16-20(8-2)30-19(5)29-15-21(28)18(4)27/h16,22-23,27-28,38H,7-15,17H2,1-6H3,(H,29,30)(H,31,37)(H,35,36)/b20-16-,27-18+,28-21-
InChIKeyWXLZEMOZKKNPHR-HOLXSBOFSA-N
XLogP2.82
TPSA182.27 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 52.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid?
The IUPAC name of 3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid (CID 89257614) is 3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid?
The canonical SMILES for 3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid is [H]/N=C(C/N=C(\C)N/C(=C\N(O)C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCCC)CC)\C(C)=N\[H].
What is the InChIKey of 3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid?
The InChIKey is WXLZEMOZKKNPHR-HOLXSBOFSA-N. The full InChI is InChI=1S/C26H47N7O5/c1-7-10-11-12-13-32(6)17-24(34)22(14-25(35)36)31-26(37)23(9-3)33(38)16-20(8-2)30-19(5)29-15-21(28)18(4)27/h16,22-23,27-28,38H,7-15,17H2,1-6H3,(H,29,30)(H,31,37)(H,35,36)/b20-16-,27-18+,28-21-.
What are the key properties of 3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid?
3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid has a molecular weight of 537.71 g/mol, XLogP of 2.82, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(Z)-2-[[N-(2,3-diiminobutyl)-C-methylcarbonimidoyl]amino]but-1-enyl]-hydroxyamino]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 89257614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).