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)

C152H214N8O24S5 — CID 158815094

About 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)

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) (PubChem CID 158815094) has the molecular formula C152H214N8O24S5 and a molecular weight of 2697.75 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 158815094
• Molecular Formula: C152H214N8O24S5
• Molecular Weight: 2697.75 g/mol
• Exact Mass: 2695.44
• IUPAC Name: 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)
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(OC3CCCC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(OC3CCOC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(OC3CCOC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)CC1.Cc1ccc(OC2CCC(N(C(=O)C3CCC(C)CC3)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)nn1
• InChI: InChI=1S/C34H50N2O6S.C30H39N3O4S.C30H43NO4S.2C29H41NO5S/c1-22-8-10-23(11-9-22)30(37)36(28-20-27(16-18-33(2,3)4)43-29(28)31(38)39)24-12-14-25(15-13-24)41-26-17-19-35(21-26)32(40)42-34(5,6)7;1-19-6-9-21(10-7-19)28(34)33(25-18-24(16-17-30(3,4)5)38-27(25)29(35)36)22-11-13-23(14-12-22)37-26-15-8-20(2)31-32-26;1-20-9-11-21(12-10-20)28(32)31(22-13-15-24(16-14-22)35-23-7-5-6-8-23)26-19-25(17-18-30(2,3)4)36-27(26)29(33)34;2*1-19-5-7-20(8-6-19)27(31)30(21-9-11-22(12-10-21)35-23-14-16-34-18-23)25-17-24(13-15-29(2,3)4)36-26(25)28(32)33/h20,22-26H,8-15,17,19,21H2,1-7H3,(H,38,39);8,15,18-19,21-23H,6-7,9-14H2,1-5H3,(H,35,36);19-24H,5-16H2,1-4H3,(H,33,34);2*17,19-23H,5-12,14,16,18H2,1-4H3,(H,32,33)/t22?,23?,24?,25?,26-;;;;/m1..../s1
• InChIKey: IVDZQYWBCURVSS-BQXBFVEOSA-N
• XLogP: 33.35
• TPSA: 407.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2697.75
LogP ≤ 5	33.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(OC3CCCC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(OC3CCOC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(OC3CCOC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)CC1.Cc1ccc(OC2CCC(N(C(=O)C3CCC(C)CC3)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)nn1.

What is the InChIKey of 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)?

The InChIKey is IVDZQYWBCURVSS-BQXBFVEOSA-N. The full InChI is InChI=1S/C34H50N2O6S.C30H39N3O4S.C30H43NO4S.2C29H41NO5S/c1-22-8-10-23(11-9-22)30(37)36(28-20-27(16-18-33(2,3)4)43-29(28)31(38)39)24-12-14-25(15-13-24)41-26-17-19-35(21-26)32(40)42-34(5,6)7;1-19-6-9-21(10-7-19)28(34)33(25-18-24(16-17-30(3,4)5)38-27(25)29(35)36)22-11-13-23(14-12-22)37-26-15-8-20(2)31-32-26;1-20-9-11-21(12-10-20)28(32)31(22-13-15-24(16-14-22)35-23-7-5-6-8-23)26-19-25(17-18-30(2,3)4)36-27(26)29(33)34;2*1-19-5-7-20(8-6-19)27(31)30(21-9-11-22(12-10-21)35-23-14-16-34-18-23)25-17-24(13-15-29(2,3)4)36-26(25)28(32)33/h20,22-26H,8-15,17,19,21H2,1-7H3,(H,38,39);8,15,18-19,21-23H,6-7,9-14H2,1-5H3,(H,35,36);19-24H,5-16H2,1-4H3,(H,33,34);2*17,19-23H,5-12,14,16,18H2,1-4H3,(H,32,33)/t22?,23?,24?,25?,26-;;;;/m1..../s1.

What are the key properties of 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)?

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) has a molecular weight of 2697.75 g/mol, XLogP of 33.35, 30 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 158815094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).