4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide

C19H24N4O3S2 — CID 123631637

IUPAC4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide
SMILESNc1ccc(C(=O)NCCCCNC(=O)CCSSc2ccccn2)c(O)c1
InChIInChI=1S/C19H24N4O3S2/c20-14-6-7-15(16(24)13-14)19(26)23-11-4-3-9-21-17(25)8-12-27-28-18-5-1-2-10-22-18/h1-2,5-7,10,13,24H,3-4,8-9,11-12,20H2,(H,21,25)(H,23,26)
InChIKeyOFSQBFQVQBAONB-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.83
Rot. Bonds11

About 4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide

4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide (PubChem CID 123631637) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide.

Molecular Properties

Compound Name4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide
PubChem CID123631637
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Name4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide
SMILESNc1ccc(C(=O)NCCCCNC(=O)CCSSc2ccccn2)c(O)c1
InChIInChI=1S/C19H24N4O3S2/c20-14-6-7-15(16(24)13-14)19(26)23-11-4-3-9-21-17(25)8-12-27-28-18-5-1-2-10-22-18/h1-2,5-7,10,13,24H,3-4,8-9,11-12,20H2,(H,21,25)(H,23,26)
InChIKeyOFSQBFQVQBAONB-UHFFFAOYSA-N
XLogP2.83
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide 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

3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59027440
6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 12795574
N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 58435587
4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide
CID 58150420
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
CID 129092686
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931
2-hydroxy-N-(3-pyridin-2-ylsulfanylpropyl)benzamide
CID 19079171
4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide
CID 58479099
N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 123332520
4-oxo-6-(pyridin-2-yldisulfanyl)hexanehydrazide
CID 158671854

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide?
The IUPAC name of 4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide (CID 123631637) is 4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide.
What is the SMILES notation for 4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide?
The canonical SMILES for 4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide is Nc1ccc(C(=O)NCCCCNC(=O)CCSSc2ccccn2)c(O)c1.
What is the InChIKey of 4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide?
The InChIKey is OFSQBFQVQBAONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c20-14-6-7-15(16(24)13-14)19(26)23-11-4-3-9-21-17(25)8-12-27-28-18-5-1-2-10-22-18/h1-2,5-7,10,13,24H,3-4,8-9,11-12,20H2,(H,21,25)(H,23,26).
What are the key properties of 4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide?
4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide has a molecular weight of 420.56 g/mol, XLogP of 2.83, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide is sourced from PubChem (CID 123631637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).