5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid

C22H31N3O4 — CID 141368098

IUPAC5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
SMILESCc1c(NC(C)C2CCC(NC(=O)OC(C)(C)C)CC2)cc(C#N)cc1C(=O)O
InChIInChI=1S/C22H31N3O4/c1-13-18(20(26)27)10-15(12-23)11-19(13)24-14(2)16-6-8-17(9-7-16)25-21(28)29-22(3,4)5/h10-11,14,16-17,24H,6-9H2,1-5H3,(H,25,28)(H,26,27)
InChIKeyHPNNPGUXSCAWDW-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.45
Rot. Bonds5

About 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid

5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid (PubChem CID 141368098) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid.

Molecular Properties

Compound Name5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
PubChem CID141368098
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
SMILESCc1c(NC(C)C2CCC(NC(=O)OC(C)(C)C)CC2)cc(C#N)cc1C(=O)O
InChIInChI=1S/C22H31N3O4/c1-13-18(20(26)27)10-15(12-23)11-19(13)24-14(2)16-6-8-17(9-7-16)25-21(28)29-22(3,4)5/h10-11,14,16-17,24H,6-9H2,1-5H3,(H,25,28)(H,26,27)
InChIKeyHPNNPGUXSCAWDW-UHFFFAOYSA-N
XLogP4.45
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic 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 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid?
The IUPAC name of 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid (CID 141368098) is 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid.
What is the SMILES notation for 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid?
The canonical SMILES for 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid is Cc1c(NC(C)C2CCC(NC(=O)OC(C)(C)C)CC2)cc(C#N)cc1C(=O)O.
What is the InChIKey of 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid?
The InChIKey is HPNNPGUXSCAWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-13-18(20(26)27)10-15(12-23)11-19(13)24-14(2)16-6-8-17(9-7-16)25-21(28)29-22(3,4)5/h10-11,14,16-17,24H,6-9H2,1-5H3,(H,25,28)(H,26,27).
What are the key properties of 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid?
5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid has a molecular weight of 401.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid is sourced from PubChem (CID 141368098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).