3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid

C108H159N5O23P4S4 — CID 160802253

About 3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid

3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 160802253) has the molecular formula C108H159N5O23P4S4 and a molecular weight of 2147.64 g/mol. Its IUPAC name is 3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 160802253
• Molecular Formula: C108H159N5O23P4S4
• Molecular Weight: 2147.64 g/mol
• Exact Mass: 2145.93
• IUPAC Name: 3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(CCP(C)(=O)O)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.CCOP(=O)(CCNC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1)OCC.CCOP(C)(=O)CCN(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O.CCOP(C)(=O)Cc1ccc(-c2cc(N(C(=O)C3CCC(C)CC3)C3CCC4(CC3)OCCO4)c(C(=O)O)s2)cc1
• InChI: InChI=1S/C31H49N2O6PS.C31H42NO7PS.C24H36NO5PS.C22H32NO5PS/c1-7-38-40(37,39-8-2)20-19-32-24-13-15-25(16-14-24)33(29(34)23-11-9-22(3)10-12-23)27-21-26(17-18-31(4,5)6)41-28(27)30(35)36;1-4-39-40(3,36)20-22-7-11-23(12-8-22)27-19-26(28(41-27)30(34)35)32(29(33)24-9-5-21(2)6-10-24)25-13-15-31(16-14-25)37-17-18-38-31;1-7-30-31(6,29)15-14-25(22(26)18-10-8-17(2)9-11-18)20-16-19(12-13-24(3,4)5)32-21(20)23(27)28;1-15-6-8-16(9-7-15)20(24)23(12-13-29(5,27)28)18-14-17(10-11-22(2,3)4)30-19(18)21(25)26/h21-25,32H,7-16,19-20H2,1-6H3,(H,35,36);7-8,11-12,19,21,24-25H,4-6,9-10,13-18,20H2,1-3H3,(H,34,35);16-18H,7-11,14-15H2,1-6H3,(H,27,28);14-16H,6-9,12-13H2,1-5H3,(H,25,26)(H,27,28)
• InChIKey: SDFSZTGURWEYLL-UHFFFAOYSA-N
• XLogP: 25.42
• TPSA: 386.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2147.64
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid (CID 160802253) is 3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CCP(C)(=O)O)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.CCOP(=O)(CCNC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1)OCC.CCOP(C)(=O)CCN(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O.CCOP(C)(=O)Cc1ccc(-c2cc(N(C(=O)C3CCC(C)CC3)C3CCC4(CC3)OCCO4)c(C(=O)O)s2)cc1.

What is the InChIKey of 3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid?

The InChIKey is SDFSZTGURWEYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N2O6PS.C31H42NO7PS.C24H36NO5PS.C22H32NO5PS/c1-7-38-40(37,39-8-2)20-19-32-24-13-15-25(16-14-24)33(29(34)23-11-9-22(3)10-12-23)27-21-26(17-18-31(4,5)6)41-28(27)30(35)36;1-4-39-40(3,36)20-22-7-11-23(12-8-22)27-19-26(28(41-27)30(34)35)32(29(33)24-9-5-21(2)6-10-24)25-13-15-31(16-14-25)37-17-18-38-31;1-7-30-31(6,29)15-14-25(22(26)18-10-8-17(2)9-11-18)20-16-19(12-13-24(3,4)5)32-21(20)23(27)28;1-15-6-8-16(9-7-15)20(24)23(12-13-29(5,27)28)18-14-17(10-11-22(2,3)4)30-19(18)21(25)26/h21-25,32H,7-16,19-20H2,1-6H3,(H,35,36);7-8,11-12,19,21,24-25H,4-6,9-10,13-18,20H2,1-3H3,(H,34,35);16-18H,7-11,14-15H2,1-6H3,(H,27,28);14-16H,6-9,12-13H2,1-5H3,(H,25,26)(H,27,28).

What are the key properties of 3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid?

3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 2147.64 g/mol, XLogP of 25.42, 35 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-diethoxyphosphorylethylamino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[2-[hydroxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;3-[1,4-dioxaspiro[4.5]decan-8-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 160802253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).