2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid

C27H37N5O10S — CID 118000635

IUPAC2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid
SMILESO=C(O)C(=O)ON(C1CCCCC1)S(=O)(=O)CC(CCCCNc1c(Nc2ccncc2)c(=O)c1=O)ON1CCOCC1
InChIInChI=1S/C27H37N5O10S/c33-24-22(23(25(24)34)30-19-9-12-28-13-10-19)29-11-5-4-8-21(41-31-14-16-40-17-15-31)18-43(38,39)32(42-27(37)26(35)36)20-6-2-1-3-7-20/h9-10,12-13,20-21,29H,1-8,11,14-18H2,(H,28,30)(H,35,36)
InChIKeyDPRIFEPKRPSOJT-UHFFFAOYSA-N
MW623.69 g/mol
LogP1.14
Rot. Bonds15

About 2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid

2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid (PubChem CID 118000635) has the molecular formula C27H37N5O10S and a molecular weight of 623.69 g/mol. Its IUPAC name is 2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid
PubChem CID118000635
Molecular FormulaC27H37N5O10S
Molecular Weight623.69 g/mol
Exact Mass623.23
IUPAC Name2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid
SMILESO=C(O)C(=O)ON(C1CCCCC1)S(=O)(=O)CC(CCCCNc1c(Nc2ccncc2)c(=O)c1=O)ON1CCOCC1
InChIInChI=1S/C27H37N5O10S/c33-24-22(23(25(24)34)30-19-9-12-28-13-10-19)29-11-5-4-8-21(41-31-14-16-40-17-15-31)18-43(38,39)32(42-27(37)26(35)36)20-6-2-1-3-7-20/h9-10,12-13,20-21,29H,1-8,11,14-18H2,(H,28,30)(H,35,36)
InChIKeyDPRIFEPKRPSOJT-UHFFFAOYSA-N
XLogP1.14
TPSA193.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.69
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic 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

3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 88876300
6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide
CID 44555785
3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 149164260
3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione
CID 44555596
3-[5-(cyclohexylmethoxymethylsulfonyl)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 159790418
N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
CID 44555889
N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
CID 44555937
N-cyclohexyl-2-(2-morpholin-4-ylethoxy)-7-(pyridin-4-ylcarbamoylamino)heptanamide
CID 90951494
3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 44556140
(E)-N-[5-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]pentyl]-3-pyridin-4-ylprop-2-enamide
CID 46233812
3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25205594
1-[6-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
CID 46183166

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid?
The IUPAC name of 2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid (CID 118000635) is 2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid.
What is the SMILES notation for 2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid?
The canonical SMILES for 2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid is O=C(O)C(=O)ON(C1CCCCC1)S(=O)(=O)CC(CCCCNc1c(Nc2ccncc2)c(=O)c1=O)ON1CCOCC1.
What is the InChIKey of 2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid?
The InChIKey is DPRIFEPKRPSOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O10S/c33-24-22(23(25(24)34)30-19-9-12-28-13-10-19)29-11-5-4-8-21(41-31-14-16-40-17-15-31)18-43(38,39)32(42-27(37)26(35)36)20-6-2-1-3-7-20/h9-10,12-13,20-21,29H,1-8,11,14-18H2,(H,28,30)(H,35,36).
What are the key properties of 2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid?
2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid has a molecular weight of 623.69 g/mol, XLogP of 1.14, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid is sourced from PubChem (CID 118000635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).