3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid

C19H21N5O4 — CID 15223439

IUPAC3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)c2cccnc2)cc1
InChIInChI=1S/C19H21N5O4/c20-19(21)12-3-5-14(6-4-12)23-16(25)7-8-17(26)24-15(10-18(27)28)13-2-1-9-22-11-13/h1-6,9,11,15H,7-8,10H2,(H3,20,21)(H,23,25)(H,24,26)(H,27,28)
InChIKeyJOSWQKWFNFWNAP-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.42
Rot. Bonds9

About 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 15223439) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID15223439
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)c2cccnc2)cc1
InChIInChI=1S/C19H21N5O4/c20-19(21)12-3-5-14(6-4-12)23-16(25)7-8-17(26)24-15(10-18(27)28)13-2-1-9-22-11-13/h1-6,9,11,15H,7-8,10H2,(H3,20,21)(H,23,25)(H,24,26)(H,27,28)
InChIKeyJOSWQKWFNFWNAP-UHFFFAOYSA-N
XLogP1.42
TPSA158.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic 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

Elarofiban anhydrous
CID 216230
(S)-3-(6-Methyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10598742
(S)-3-(5-Phenethyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10720773
(R)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 44366077
Elarofiban
CID 216231
(S)-3-{2-[(R)-2-Oxo-3-(2-piperidin-4-yl-ethyl)-piperidin-1-yl]-acetylamino}-3-pyridin-3-yl-propionic acid
CID 9953718
(S)-3-{[(R)-1-((E)-3-Piperidin-4-yl-acryloyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 10525856
(S)-3-(5-Phenyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10601205
(S)-3-{[(R)-1-((E)-3-Piperidin-4-yl-acryloyl)-pyrrolidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 10644680
(S)-3-({(R)-1-[3-(1-Iminomethyl-piperidin-4-yl)-propionyl]-piperidine-3-carbonyl}-amino)-3-pyridin-3-yl-propionic acid
CID 10765679
(3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 10790594
(S)-3-{2-[(R)-2-Oxo-1-(2-piperidin-4-yl-ethyl)-piperidin-3-yl]-acetylamino}-3-pyridin-3-yl-propionic acid
CID 44301026

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 15223439) is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)c2cccnc2)cc1.
What is the InChIKey of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is JOSWQKWFNFWNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c20-19(21)12-3-5-14(6-4-12)23-16(25)7-8-17(26)24-15(10-18(27)28)13-2-1-9-22-11-13/h1-6,9,11,15H,7-8,10H2,(H3,20,21)(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 383.41 g/mol, XLogP of 1.42, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 15223439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).