2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid

C40H51N5O11S — CID 130387519

IUPAC2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(N(CCOCCOCCOC(=O)C2CCCCC2C(=O)O)CCOCCOC(=O)C2CCCCC2C(=O)O)ccc1/N=N/c1sc(C#N)c(C)c1C#N
InChIInChI=1S/C40H51N5O11S/c1-26-23-28(11-12-34(26)43-44-36-33(24-41)27(2)35(25-42)57-36)45(14-16-53-19-21-55-39(50)31-9-5-3-7-29(31)37(46)47)13-15-52-17-18-54-20-22-56-40(51)32-10-6-4-8-30(32)38(48)49/h11-12,23,29-32H,3-10,13-22H2,1-2H3,(H,46,47)(H,48,49)/b44-43+
InChIKeyUKUYKQRINNSHQB-VGFSZAGXSA-N
MW809.94 g/mol
LogP6.25
Rot. Bonds22

About 2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid

2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 130387519) has the molecular formula C40H51N5O11S and a molecular weight of 809.94 g/mol. Its IUPAC name is 2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID130387519
Molecular FormulaC40H51N5O11S
Molecular Weight809.94 g/mol
Exact Mass809.33
IUPAC Name2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(N(CCOCCOCCOC(=O)C2CCCCC2C(=O)O)CCOCCOC(=O)C2CCCCC2C(=O)O)ccc1/N=N/c1sc(C#N)c(C)c1C#N
InChIInChI=1S/C40H51N5O11S/c1-26-23-28(11-12-34(26)43-44-36-33(24-41)27(2)35(25-42)57-36)45(14-16-53-19-21-55-39(50)31-9-5-3-7-29(31)37(46)47)13-15-52-17-18-54-20-22-56-40(51)32-10-6-4-8-30(32)38(48)49/h11-12,23,29-32H,3-10,13-22H2,1-2H3,(H,46,47)(H,48,49)/b44-43+
InChIKeyUKUYKQRINNSHQB-VGFSZAGXSA-N
XLogP6.25
TPSA230.43 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.94
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid (CID 130387519) is 2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid is Cc1cc(N(CCOCCOCCOC(=O)C2CCCCC2C(=O)O)CCOCCOC(=O)C2CCCCC2C(=O)O)ccc1/N=N/c1sc(C#N)c(C)c1C#N.
What is the InChIKey of 2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is UKUYKQRINNSHQB-VGFSZAGXSA-N. The full InChI is InChI=1S/C40H51N5O11S/c1-26-23-28(11-12-34(26)43-44-36-33(24-41)27(2)35(25-42)57-36)45(14-16-53-19-21-55-39(50)31-9-5-3-7-29(31)37(46)47)13-15-52-17-18-54-20-22-56-40(51)32-10-6-4-8-30(32)38(48)49/h11-12,23,29-32H,3-10,13-22H2,1-2H3,(H,46,47)(H,48,49)/b44-43+.
What are the key properties of 2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 809.94 g/mol, XLogP of 6.25, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[N-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 130387519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).