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

C114H157KN4O17S4 — CID 157186274

About 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

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 (PubChem CID 157186274) has the molecular formula C114H157KN4O17S4 and a molecular weight of 2022.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157186274
• Molecular Formula: C114H157KN4O17S4
• Molecular Weight: 2022.89 g/mol
• Exact Mass: 2021.01
• IUPAC Name: 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
• SMILES: CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(CO[C@H]3CCOC3)CC2)[C@@H](C)C1.CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC3(CC2)CO3)[C@@H](C)C1.CC1=CC[C@H](C(=O)N(c2csc(C#CC(C)(C)C)c2)C2CCC(=O)CC2)[C@@H](C)C1.CC1=CC[C@H](C(=O)N(c2csc(C#CC(C)(C)C)c2)C2CCC3(CC2)CO3)[C@@H](C)C1.C[O-].O[C@@H]1CCOC1.[K+]
• InChI: InChI=1S/C31H43NO6S.C27H35NO4S.C26H35NO2S.C25H33NO2S.C4H8O2.CH3O.K/c1-20-6-7-25(21(2)16-20)28(33)32(26-17-24(10-12-30(3,4)5)39-27(26)29(34)35)22-8-13-31(36,14-9-22)19-38-23-11-15-37-18-23;1-17-6-7-21(18(2)14-17)24(29)28(19-8-12-27(13-9-19)16-32-27)22-15-20(10-11-26(3,4)5)33-23(22)25(30)31;1-18-6-7-23(19(2)14-18)24(28)27(20-8-12-26(13-9-20)17-29-26)21-15-22(30-16-21)10-11-25(3,4)5;1-17-6-11-23(18(2)14-17)24(28)26(19-7-9-21(27)10-8-19)20-15-22(29-16-20)12-13-25(3,4)5;5-4-1-2-6-3-4;1-2;/h6,17,21-23,25,36H,7-9,11,13-16,18-19H2,1-5H3,(H,34,35);6,15,18-19,21H,7-9,12-14,16H2,1-5H3,(H,30,31);6,15-16,19-20,23H,7-9,12-14,17H2,1-5H3;6,15-16,18-19,23H,7-11,14H2,1-5H3;4-5H,1-3H2;1H3;/q;;;;;-1;+1/t21-,22?,23-,25-,31?;18-,19?,21-,27?;19-,20?,23-,26?;18-,23-;4-;;/m00001../s1
• InChIKey: APDRQELVRQRLJS-FPDIFMHVSA-N
• XLogP: 19.44
• TPSA: 289.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2022.89
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(CO[C@H]3CCOC3)CC2)[C@@H](C)C1.CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC3(CC2)CO3)[C@@H](C)C1.CC1=CC[C@H](C(=O)N(c2csc(C#CC(C)(C)C)c2)C2CCC(=O)CC2)[C@@H](C)C1.CC1=CC[C@H](C(=O)N(c2csc(C#CC(C)(C)C)c2)C2CCC3(CC2)CO3)[C@@H](C)C1.C[O-].O[C@@H]1CCOC1.[K+].

What is the InChIKey of 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?

The InChIKey is APDRQELVRQRLJS-FPDIFMHVSA-N. The full InChI is InChI=1S/C31H43NO6S.C27H35NO4S.C26H35NO2S.C25H33NO2S.C4H8O2.CH3O.K/c1-20-6-7-25(21(2)16-20)28(33)32(26-17-24(10-12-30(3,4)5)39-27(26)29(34)35)22-8-13-31(36,14-9-22)19-38-23-11-15-37-18-23;1-17-6-7-21(18(2)14-17)24(29)28(19-8-12-27(13-9-19)16-32-27)22-15-20(10-11-26(3,4)5)33-23(22)25(30)31;1-18-6-7-23(19(2)14-18)24(28)27(20-8-12-26(13-9-20)17-29-26)21-15-22(30-16-21)10-11-25(3,4)5;1-17-6-11-23(18(2)14-17)24(28)26(19-7-9-21(27)10-8-19)20-15-22(29-16-20)12-13-25(3,4)5;5-4-1-2-6-3-4;1-2;/h6,17,21-23,25,36H,7-9,11,13-16,18-19H2,1-5H3,(H,34,35);6,15,18-19,21H,7-9,12-14,16H2,1-5H3,(H,30,31);6,15-16,19-20,23H,7-9,12-14,17H2,1-5H3;6,15-16,18-19,23H,7-11,14H2,1-5H3;4-5H,1-3H2;1H3;/q;;;;;-1;+1/t21-,22?,23-,25-,31?;18-,19?,21-,27?;19-,20?,23-,26?;18-,23-;4-;;/m00001../s1.

What are the key properties of 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?

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 has a molecular weight of 2022.89 g/mol, XLogP of 19.44, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157186274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).