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

C160H223N5O25S5 — CID 157451961

About 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

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 (PubChem CID 157451961) has the molecular formula C160H223N5O25S5 and a molecular weight of 2776.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157451961
• Molecular Formula: C160H223N5O25S5
• Molecular Weight: 2776.89 g/mol
• Exact Mass: 2774.49
• IUPAC Name: 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
• SMILES: CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(COC3CCCC3)CC2)[C@@H](C)C1.CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(COC3CCCC3)CC2)[C@@H](C)C1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(COC3CCCC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(COc3ccccc3)CC2)CC1.COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)[C@H]1CC=C(C)C[C@@H]1C)C1CCC(O)(COC2CCCC2)CC1
• InChI: InChI=1S/C33H47NO5S.2C32H45NO5S.C32H41NO5S.C31H45NO5S/c1-22-11-12-27(23(2)19-22)30(35)34(24-13-17-33(37,18-14-24)21-39-25-9-7-8-10-25)28-20-26(15-16-32(3,4)5)40-29(28)31(36)38-6;2*1-21-10-11-26(22(2)18-21)29(34)33(27-19-25(14-15-31(3,4)5)39-28(27)30(35)36)23-12-16-32(37,17-13-23)20-38-24-8-6-7-9-24;1-22-10-12-23(13-11-22)29(34)33(27-20-26(16-17-31(2,3)4)39-28(27)30(35)36)24-14-18-32(37,19-15-24)21-38-25-8-6-5-7-9-25;1-21-9-11-22(12-10-21)28(33)32(26-19-25(15-16-30(2,3)4)38-27(26)29(34)35)23-13-17-31(36,18-14-23)20-37-24-7-5-6-8-24/h11,20,23-25,27,37H,7-10,12-14,17-19,21H2,1-6H3;2*10,19,22-24,26,37H,6-9,11-13,16-18,20H2,1-5H3,(H,35,36);5-9,20,22-24,37H,10-15,18-19,21H2,1-4H3,(H,35,36);19,21-24,36H,5-14,17-18,20H2,1-4H3,(H,34,35)/t23-,24?,27-,33?;2*22-,23?,26-,32?;;/m000../s1
• InChIKey: BSXHCDAXFWKHSJ-YJQKXAGTSA-N
• XLogP: 33.89
• TPSA: 424.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2776.89
LogP ≤ 5	33.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(COC3CCCC3)CC2)[C@@H](C)C1.CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(COC3CCCC3)CC2)[C@@H](C)C1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(COC3CCCC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(COc3ccccc3)CC2)CC1.COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)[C@H]1CC=C(C)C[C@@H]1C)C1CCC(O)(COC2CCCC2)CC1.

What is the InChIKey of 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?

The InChIKey is BSXHCDAXFWKHSJ-YJQKXAGTSA-N. The full InChI is InChI=1S/C33H47NO5S.2C32H45NO5S.C32H41NO5S.C31H45NO5S/c1-22-11-12-27(23(2)19-22)30(35)34(24-13-17-33(37,18-14-24)21-39-25-9-7-8-10-25)28-20-26(15-16-32(3,4)5)40-29(28)31(36)38-6;2*1-21-10-11-26(22(2)18-21)29(34)33(27-19-25(14-15-31(3,4)5)39-28(27)30(35)36)23-12-16-32(37,17-13-23)20-38-24-8-6-7-9-24;1-22-10-12-23(13-11-22)29(34)33(27-20-26(16-17-31(2,3)4)39-28(27)30(35)36)24-14-18-32(37,19-15-24)21-38-25-8-6-5-7-9-25;1-21-9-11-22(12-10-21)28(33)32(26-19-25(15-16-30(2,3)4)38-27(26)29(34)35)23-13-17-31(36,18-14-23)20-37-24-7-5-6-8-24/h11,20,23-25,27,37H,7-10,12-14,17-19,21H2,1-6H3;2*10,19,22-24,26,37H,6-9,11-13,16-18,20H2,1-5H3,(H,35,36);5-9,20,22-24,37H,10-15,18-19,21H2,1-4H3,(H,35,36);19,21-24,36H,5-14,17-18,20H2,1-4H3,(H,34,35)/t23-,24?,27-,33?;2*22-,23?,26-,32?;;/m000../s1.

What are the key properties of 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?

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 has a molecular weight of 2776.89 g/mol, XLogP of 33.89, 35 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157451961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).