3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid

C19H24N4O4 — CID 70084595

IUPAC3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NC(C=C)CC(=O)O)C2=O)cc1
InChIInChI=1S/C19H24N4O4/c1-2-14(11-17(25)26)22-16(24)10-13-4-3-9-23(19(13)27)15-7-5-12(6-8-15)18(20)21/h2,5-8,13-14H,1,3-4,9-11H2,(H3,20,21)(H,22,24)(H,25,26)
InChIKeyNJHBTJIFZIWRDG-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.25
Rot. Bonds8

About 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid

3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid (PubChem CID 70084595) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
PubChem CID70084595
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NC(C=C)CC(=O)O)C2=O)cc1
InChIInChI=1S/C19H24N4O4/c1-2-14(11-17(25)26)22-16(24)10-13-4-3-9-23(19(13)27)15-7-5-12(6-8-15)18(20)21/h2,5-8,13-14H,1,3-4,9-11H2,(H3,20,21)(H,22,24)(H,25,26)
InChIKeyNJHBTJIFZIWRDG-UHFFFAOYSA-N
XLogP1.25
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.25
H-Bond Donors ≤ 54
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'}

Analyze 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70085526
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54262459
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 70279078
2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid
CID 70278762
ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
CID 70085471
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid
CID 70120318
3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 67752703
3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
CID 18989483
2-(2-oxo-1-phenylpiperidin-3-yl)acetic acid
CID 115039422
acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate
CID 23215209
2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid
CID 70087554
2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid
CID 23215178

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid?
The IUPAC name of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid (CID 70084595) is 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid.
What is the SMILES notation for 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid?
The canonical SMILES for 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid is [H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NC(C=C)CC(=O)O)C2=O)cc1.
What is the InChIKey of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid?
The InChIKey is NJHBTJIFZIWRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-2-14(11-17(25)26)22-16(24)10-13-4-3-9-23(19(13)27)15-7-5-12(6-8-15)18(20)21/h2,5-8,13-14H,1,3-4,9-11H2,(H3,20,21)(H,22,24)(H,25,26).
What are the key properties of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid?
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid has a molecular weight of 372.43 g/mol, XLogP of 1.25, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid is sourced from PubChem (CID 70084595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).