5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid

C28H36N2O4S — CID 58113905

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@@H](C)CCOc2cccnc2)CC1
InChIInChI=1S/C28H36N2O4S/c1-19-8-10-21(11-9-19)26(31)30(20(2)13-16-34-22-7-6-15-29-18-22)24-17-23(12-14-28(3,4)5)35-25(24)27(32)33/h6-7,15,17-21H,8-11,13,16H2,1-5H3,(H,32,33)/t19?,20-,21?/m0/s1
InChIKeyDCVXXBSOALSOCT-KBWCOIMZSA-N
MW496.67 g/mol
LogP6.26
Rot. Bonds8

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid (PubChem CID 58113905) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
PubChem CID58113905
Molecular FormulaC28H36N2O4S
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@@H](C)CCOc2cccnc2)CC1
InChIInChI=1S/C28H36N2O4S/c1-19-8-10-21(11-9-19)26(31)30(20(2)13-16-34-22-7-6-15-29-18-22)24-17-23(12-14-28(3,4)5)35-25(24)27(32)33/h6-7,15,17-21H,8-11,13,16H2,1-5H3,(H,32,33)/t19?,20-,21?/m0/s1
InChIKeyDCVXXBSOALSOCT-KBWCOIMZSA-N
XLogP6.26
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-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 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid (CID 58113905) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@@H](C)CCOc2cccnc2)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?
The InChIKey is DCVXXBSOALSOCT-KBWCOIMZSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-19-8-10-21(11-9-19)26(31)30(20(2)13-16-34-22-7-6-15-29-18-22)24-17-23(12-14-28(3,4)5)35-25(24)27(32)33/h6-7,15,17-21H,8-11,13,16H2,1-5H3,(H,32,33)/t19?,20-,21?/m0/s1.
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 496.67 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyridin-3-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58113905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).