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

C23H32N2O4 — CID 121375242

IUPAC5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
SMILESC#Cc1cc(NC(C)C2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c(C(=O)O)c1
InChIInChI=1S/C23H32N2O4/c1-7-16-12-19(21(26)27)14(2)20(13-16)24-15(3)17-8-10-18(11-9-17)25-22(28)29-23(4,5)6/h1,12-13,15,17-18,24H,8-11H2,2-6H3,(H,25,28)(H,26,27)
InChIKeyAJCBCRFHTWBTOO-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.56
Rot. Bonds5

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

5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid (PubChem CID 121375242) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid.

Molecular Properties

Compound Name5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
PubChem CID121375242
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
SMILESC#Cc1cc(NC(C)C2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c(C(=O)O)c1
InChIInChI=1S/C23H32N2O4/c1-7-16-12-19(21(26)27)14(2)20(13-16)24-15(3)17-8-10-18(11-9-17)25-22(28)29-23(4,5)6/h1,12-13,15,17-18,24H,8-11H2,2-6H3,(H,25,28)(H,26,27)
InChIKeyAJCBCRFHTWBTOO-UHFFFAOYSA-N
XLogP4.56
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-ethynyl-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

Related Compounds

5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
CID 141368098
methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate
CID 90150901
5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid
CID 152618328
tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate
CID 139335530
(2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482177
tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate
CID 162167883
tert-butyl N-[4-(2-methylpropanoyl)cyclohexyl]carbamate
CID 58100268
tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761026
3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid
CID 156761273
tert-butyl N-[4-[(3-propan-2-ylcyclobutyl)amino]cyclohexyl]carbamate
CID 103578438
tert-butyl N-[4-(1,3-dihydroxypropan-2-yl)cyclohexyl]carbamate
CID 176824150
ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate
CID 169159887

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid?
The IUPAC name of 5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid (CID 121375242) is 5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid.
What is the SMILES notation for 5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid?
The canonical SMILES for 5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid is C#Cc1cc(NC(C)C2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c(C(=O)O)c1.
What is the InChIKey of 5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid?
The InChIKey is AJCBCRFHTWBTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-7-16-12-19(21(26)27)14(2)20(13-16)24-15(3)17-8-10-18(11-9-17)25-22(28)29-23(4,5)6/h1,12-13,15,17-18,24H,8-11H2,2-6H3,(H,25,28)(H,26,27).
What are the key properties of 5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid?
5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid has a molecular weight of 400.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid is sourced from PubChem (CID 121375242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).