3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid

C153H211N5O27S5 — CID 158746020

About 3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid

3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 158746020) has the molecular formula C153H211N5O27S5 and a molecular weight of 2712.71 g/mol. Its IUPAC name is 3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 158746020
• Molecular Formula: C153H211N5O27S5
• Molecular Weight: 2712.71 g/mol
• Exact Mass: 2710.39
• IUPAC Name: 3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid
• SMILES: CC1=CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(COC3CCCC3)CC2)CC1.CC1=CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(COC3CCCC3)CC2)CC1.CC1=CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(CO[C@H]3CCOC3)CC2)CC1.CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(COC3CCCC3)CC2)CC1.CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(CO[C@@H]3CCOC3)CC2)CC1
• InChI: InChI=1S/3C31H43NO5S.2C30H41NO6S/c3*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;2*1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h3*9,19,22-24,36H,5-8,10-14,17-18,20H2,1-4H3,(H,34,35);2*5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t2*22-,23?,31?;;2*21-,22?,23+,30?/m10.10/s1
• InChIKey: IMWWZWOFEMUBMG-KUOWBSFKSA-N
• XLogP: 30.47
• TPSA: 453.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 35
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2712.71
LogP ≤ 5	30.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

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 3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid (CID 158746020) is 3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid is CC1=CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(COC3CCCC3)CC2)CC1.CC1=CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(COC3CCCC3)CC2)CC1.CC1=CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(CO[C@H]3CCOC3)CC2)CC1.CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(COC3CCCC3)CC2)CC1.CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)(CO[C@@H]3CCOC3)CC2)CC1.

What is the InChIKey of 3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid?

The InChIKey is IMWWZWOFEMUBMG-KUOWBSFKSA-N. The full InChI is InChI=1S/3C31H43NO5S.2C30H41NO6S/c3*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;2*1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h3*9,19,22-24,36H,5-8,10-14,17-18,20H2,1-4H3,(H,34,35);2*5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t2*22-,23?,31?;;2*21-,22?,23+,30?/m10.10/s1.

What are the key properties of 3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid?

3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 2712.71 g/mol, XLogP of 30.47, 35 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 158746020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).