3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid

C17H22N4O4 — CID 10405336

IUPAC3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC=C)CC(=O)O)cc1
InChIInChI=1S/C17H22N4O4/c1-2-3-13(10-16(24)25)21-15(23)9-8-14(22)20-12-6-4-11(5-7-12)17(18)19/h2,4-7,13H,1,3,8-10H2,(H3,18,19)(H,20,22)(H,21,23)(H,24,25)
InChIKeyJNZNEBBIWKHYJX-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.22
Rot. Bonds10

About 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid

3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid (PubChem CID 10405336) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid.

Molecular Properties

Compound Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid
PubChem CID10405336
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC=C)CC(=O)O)cc1
InChIInChI=1S/C17H22N4O4/c1-2-3-13(10-16(24)25)21-15(23)9-8-14(22)20-12-6-4-11(5-7-12)17(18)19/h2,4-7,13H,1,3,8-10H2,(H3,18,19)(H,20,22)(H,21,23)(H,24,25)
InChIKeyJNZNEBBIWKHYJX-UHFFFAOYSA-N
XLogP1.22
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.22
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid?
The IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid (CID 10405336) is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid.
What is the SMILES notation for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid?
The canonical SMILES for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC=C)CC(=O)O)cc1.
What is the InChIKey of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid?
The InChIKey is JNZNEBBIWKHYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-2-3-13(10-16(24)25)21-15(23)9-8-14(22)20-12-6-4-11(5-7-12)17(18)19/h2,4-7,13H,1,3,8-10H2,(H3,18,19)(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid?
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid has a molecular weight of 346.39 g/mol, XLogP of 1.22, 10 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]hex-5-enoic acid is sourced from PubChem (CID 10405336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).