3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid

C164H222N8O29S5 — CID 159402484

IUPAC3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)CCO)sc2C(=O)O)C2CCC(OC3CCCC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)COC3CCCCO3)sc2C(=O)O)C2CCC(Oc3ccccn3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)COC3CCOC3)sc2C(=O)O)C2CCC(Oc3ccccn3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)COC3CCOCC3)sc2C(=O)O)C2CCC(Oc3ccccn3)CC2)CC1.C[C@@H]1CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O[C@@H]3CCOC3)CC2)[C@@H](O)C1
InChIInChI=1S/2C35H46N2O6S.C34H44N2O6S.C31H45NO5S.C29H41NO6S/c1-24-10-12-25(13-11-24)33(38)37(26-14-16-27(17-15-26)43-30-8-4-6-20-36-30)29-22-28(44-32(29)34(39)40)18-19-35(2,3)23-42-31-9-5-7-21-41-31;1-24-7-9-25(10-8-24)33(38)37(26-11-13-28(14-12-26)43-31-6-4-5-19-36-31)30-22-29(44-32(30)34(39)40)15-18-35(2,3)23-42-27-16-20-41-21-17-27;1-23-7-9-24(10-8-23)32(37)36(25-11-13-26(14-12-25)42-30-6-4-5-18-35-30)29-20-28(43-31(29)33(38)39)15-17-34(2,3)22-41-27-16-19-40-21-27;1-21-8-10-22(11-9-21)29(34)32(23-12-14-25(15-13-23)37-24-6-4-5-7-24)27-20-26(38-28(27)30(35)36)16-17-31(2,3)18-19-33;1-18-5-10-23(25(31)15-18)27(32)30(19-6-8-20(9-7-19)36-21-12-14-35-17-21)24-16-22(11-13-29(2,3)4)37-26(24)28(33)34/h4,6,8,20,22,24-27,31H,5,7,9-17,21,23H2,1-3H3,(H,39,40);4-6,19,22,24-28H,7-14,16-17,20-21,23H2,1-3H3,(H,39,40);4-6,18,20,23-27H,7-14,16,19,21-22H2,1-3H3,(H,38,39);20-25,33H,4-15,18-19H2,1-3H3,(H,35,36);16,18-21,23,25,31H,5-10,12,14-15,17H2,1-4H3,(H,33,34)/t;;;;18-,19?,20?,21-,23-,25+/m....1/s1
InChIKeyLNNFFTWOAJJNTH-CWZRYZRWSA-N
MW2929.94 g/mol
LogP32.58
Rot. Bonds41

About 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid

3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid (PubChem CID 159402484) has the molecular formula C164H222N8O29S5 and a molecular weight of 2929.94 g/mol. Its IUPAC name is 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
PubChem CID159402484
Molecular FormulaC164H222N8O29S5
Molecular Weight2929.94 g/mol
Exact Mass2927.47
IUPAC Name3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)CCO)sc2C(=O)O)C2CCC(OC3CCCC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)COC3CCCCO3)sc2C(=O)O)C2CCC(Oc3ccccn3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)COC3CCOC3)sc2C(=O)O)C2CCC(Oc3ccccn3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)COC3CCOCC3)sc2C(=O)O)C2CCC(Oc3ccccn3)CC2)CC1.C[C@@H]1CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O[C@@H]3CCOC3)CC2)[C@@H](O)C1
InChIInChI=1S/2C35H46N2O6S.C34H44N2O6S.C31H45NO5S.C29H41NO6S/c1-24-10-12-25(13-11-24)33(38)37(26-14-16-27(17-15-26)43-30-8-4-6-20-36-30)29-22-28(44-32(29)34(39)40)18-19-35(2,3)23-42-31-9-5-7-21-41-31;1-24-7-9-25(10-8-24)33(38)37(26-11-13-28(14-12-26)43-31-6-4-5-19-36-31)30-22-29(44-32(30)34(39)40)15-18-35(2,3)23-42-27-16-20-41-21-17-27;1-23-7-9-24(10-8-23)32(37)36(25-11-13-26(14-12-25)42-30-6-4-5-18-35-30)29-20-28(43-31(29)33(38)39)15-17-34(2,3)22-41-27-16-19-40-21-27;1-21-8-10-22(11-9-21)29(34)32(23-12-14-25(15-13-23)37-24-6-4-5-7-24)27-20-26(38-28(27)30(35)36)16-17-31(2,3)18-19-33;1-18-5-10-23(25(31)15-18)27(32)30(19-6-8-20(9-7-19)36-21-12-14-35-17-21)24-16-22(11-13-29(2,3)4)37-26(24)28(33)34/h4,6,8,20,22,24-27,31H,5,7,9-17,21,23H2,1-3H3,(H,39,40);4-6,19,22,24-28H,7-14,16-17,20-21,23H2,1-3H3,(H,39,40);4-6,18,20,23-27H,7-14,16,19,21-22H2,1-3H3,(H,38,39);20-25,33H,4-15,18-19H2,1-3H3,(H,35,36);16,18-21,23,25,31H,5-10,12,14-15,17H2,1-4H3,(H,33,34)/t;;;;18-,19?,20?,21-,23-,25+/m....1/s1
InChIKeyLNNFFTWOAJJNTH-CWZRYZRWSA-N
XLogP32.58
TPSA477.94 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds41
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002929.94
LogP ≤ 532.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)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-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
CID 58114104
3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane
CID 161015566
3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-methylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;bis(5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid)
CID 158815094
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
CID 50908299
3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 50906584
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-yloxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 58114084
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 58355866
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid
CID 50907838
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-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
CID 71496172
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
CID 58113904
5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 58360453

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid (CID 159402484) is 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)CCO)sc2C(=O)O)C2CCC(OC3CCCC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)COC3CCCCO3)sc2C(=O)O)C2CCC(Oc3ccccn3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)COC3CCOC3)sc2C(=O)O)C2CCC(Oc3ccccn3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)COC3CCOCC3)sc2C(=O)O)C2CCC(Oc3ccccn3)CC2)CC1.C[C@@H]1CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O[C@@H]3CCOC3)CC2)[C@@H](O)C1.
What is the InChIKey of 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The InChIKey is LNNFFTWOAJJNTH-CWZRYZRWSA-N. The full InChI is InChI=1S/2C35H46N2O6S.C34H44N2O6S.C31H45NO5S.C29H41NO6S/c1-24-10-12-25(13-11-24)33(38)37(26-14-16-27(17-15-26)43-30-8-4-6-20-36-30)29-22-28(44-32(29)34(39)40)18-19-35(2,3)23-42-31-9-5-7-21-41-31;1-24-7-9-25(10-8-24)33(38)37(26-11-13-28(14-12-26)43-31-6-4-5-19-36-31)30-22-29(44-32(30)34(39)40)15-18-35(2,3)23-42-27-16-20-41-21-17-27;1-23-7-9-24(10-8-23)32(37)36(25-11-13-26(14-12-25)42-30-6-4-5-18-35-30)29-20-28(43-31(29)33(38)39)15-17-34(2,3)22-41-27-16-19-40-21-27;1-21-8-10-22(11-9-21)29(34)32(23-12-14-25(15-13-23)37-24-6-4-5-7-24)27-20-26(38-28(27)30(35)36)16-17-31(2,3)18-19-33;1-18-5-10-23(25(31)15-18)27(32)30(19-6-8-20(9-7-19)36-21-12-14-35-17-21)24-16-22(11-13-29(2,3)4)37-26(24)28(33)34/h4,6,8,20,22,24-27,31H,5,7,9-17,21,23H2,1-3H3,(H,39,40);4-6,19,22,24-28H,7-14,16-17,20-21,23H2,1-3H3,(H,39,40);4-6,18,20,23-27H,7-14,16,19,21-22H2,1-3H3,(H,38,39);20-25,33H,4-15,18-19H2,1-3H3,(H,35,36);16,18-21,23,25,31H,5-10,12,14-15,17H2,1-4H3,(H,33,34)/t;;;;18-,19?,20?,21-,23-,25+/m....1/s1.
What are the key properties of 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid has a molecular weight of 2929.94 g/mol, XLogP of 32.58, 41 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(5-hydroxy-3,3-dimethylpent-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,2S,4R)-2-hydroxy-4-methylcyclohexanecarbonyl]-[4-[(3R)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-2-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 159402484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).