5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid

C28H40NO5PS — CID 67985981

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid
SMILESCC1=CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(OP(C)(C)=O)CC2)[C@H](C)C1
InChIInChI=1S/C28H40NO5PS/c1-18-8-13-23(19(2)16-18)26(30)29(20-9-11-21(12-10-20)34-35(6,7)33)24-17-22(14-15-28(3,4)5)36-25(24)27(31)32/h8,17,19-21,23H,9-13,16H2,1-7H3,(H,31,32)/t19-,20?,21?,23-/m1/s1
InChIKeyGHTOHWPOLNTCLM-ZDTVFLJBSA-N
MW533.67 g/mol
LogP7.03
Rot. Bonds6

About 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid (PubChem CID 67985981) has the molecular formula C28H40NO5PS and a molecular weight of 533.67 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid
PubChem CID67985981
Molecular FormulaC28H40NO5PS
Molecular Weight533.67 g/mol
Exact Mass533.24
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid
SMILESCC1=CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(OP(C)(C)=O)CC2)[C@H](C)C1
InChIInChI=1S/C28H40NO5PS/c1-18-8-13-23(19(2)16-18)26(30)29(20-9-11-21(12-10-20)34-35(6,7)33)24-17-22(14-15-28(3,4)5)36-25(24)27(31)32/h8,17,19-21,23H,9-13,16H2,1-7H3,(H,31,32)/t19-,20?,21?,23-/m1/s1
InChIKeyGHTOHWPOLNTCLM-ZDTVFLJBSA-N
XLogP7.03
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)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

Related Compounds

5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid
CID 67034499
5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid
CID 58113967
5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 52917302
5-tert-butyl-3-[[(6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid
CID 70803315
bis(3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid);3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-(phenoxymethyl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 157451961
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate
CID 71230566
potassium;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(1-oxaspiro[2.5]octan-6-yl)amino]thiophene-2-carboxylic acid;(1S,6S)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4,6-dimethyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide;(1S,6S)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4,6-dimethyl-N-(4-oxocyclohexyl)cyclohex-3-ene-1-carboxamide;methanolate;(3R)-oxolan-3-ol
CID 157186274
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
CID 71496172
3-[[4-[(2R)-2-aminopropanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56602643
5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid
CID 53259022
5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-(oxolan-3-yloxymethyl)cyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]thiophene-2-carboxylic acid
CID 75994528
(1S,6S)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4,6-dimethyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide
CID 58360443

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid (CID 67985981) is 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid is CC1=CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(OP(C)(C)=O)CC2)[C@H](C)C1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The InChIKey is GHTOHWPOLNTCLM-ZDTVFLJBSA-N. The full InChI is InChI=1S/C28H40NO5PS/c1-18-8-13-23(19(2)16-18)26(30)29(20-9-11-21(12-10-20)34-35(6,7)33)24-17-22(14-15-28(3,4)5)36-25(24)27(31)32/h8,17,19-21,23H,9-13,16H2,1-7H3,(H,31,32)/t19-,20?,21?,23-/m1/s1.
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid has a molecular weight of 533.67 g/mol, XLogP of 7.03, 6 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-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-dimethylphosphoryloxycyclohexyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 67985981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).