3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid

C20H26N4O4 — CID 10045699

IUPAC3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(C#CC(C)(C)C)CC(=O)O)cc1
InChIInChI=1S/C20H26N4O4/c1-20(2,3)11-10-15(12-18(27)28)24-17(26)9-8-16(25)23-14-6-4-13(5-7-14)19(21)22/h4-7,15H,8-9,12H2,1-3H3,(H3,21,22)(H,23,25)(H,24,26)(H,27,28)
InChIKeyCVKYGTKNXPJQJB-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.70
Rot. Bonds8

About 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid

3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid (PubChem CID 10045699) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid.

Molecular Properties

Compound Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid
PubChem CID10045699
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(C#CC(C)(C)C)CC(=O)O)cc1
InChIInChI=1S/C20H26N4O4/c1-20(2,3)11-10-15(12-18(27)28)24-17(26)9-8-16(25)23-14-6-4-13(5-7-14)19(21)22/h4-7,15H,8-9,12H2,1-3H3,(H3,21,22)(H,23,25)(H,24,26)(H,27,28)
InChIKeyCVKYGTKNXPJQJB-UHFFFAOYSA-N
XLogP1.70
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid?
The IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid (CID 10045699) is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid.
What is the SMILES notation for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid?
The canonical SMILES for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(C#CC(C)(C)C)CC(=O)O)cc1.
What is the InChIKey of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid?
The InChIKey is CVKYGTKNXPJQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-20(2,3)11-10-15(12-18(27)28)24-17(26)9-8-16(25)23-14-6-4-13(5-7-14)19(21)22/h4-7,15H,8-9,12H2,1-3H3,(H3,21,22)(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid?
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid has a molecular weight of 386.45 g/mol, XLogP of 1.70, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-6,6-dimethylhept-4-ynoic acid is sourced from PubChem (CID 10045699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).