3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate

C97H131BrN4O19S5 — CID 161363587

About 3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate

3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate (PubChem CID 161363587) has the molecular formula C97H131BrN4O19S5 and a molecular weight of 1897.36 g/mol. Its IUPAC name is 3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate
• PubChem CID: 161363587
• Molecular Formula: C97H131BrN4O19S5
• Molecular Weight: 1897.36 g/mol
• Exact Mass: 1894.72
• IUPAC Name: 3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate
• SMILES: CC[C@@H](C(=O)O)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O.CC[C@@H](C(C)=O)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)OC.CC[C@H](Nc1cc(C#CC(C)(C)C)sc1C(=O)OC)C(=O)OC.CC[C@H](Nc1cc(C#CC(C)(C)C)sc1C(=O)OC)C(=O)OC(C)(C)C.COC(=O)c1sc(C#CC(C)(C)C)cc1Br
• InChI: InChI=1S/C25H35NO4S.C23H31NO5S.C20H29NO4S.C17H23NO4S.C12H13BrO2S/c1-8-20(17(3)27)26(23(28)18-11-9-16(2)10-12-18)21-15-19(13-14-25(4,5)6)31-22(21)24(29)30-7;1-6-17(21(26)27)24(20(25)15-9-7-14(2)8-10-15)18-13-16(11-12-23(3,4)5)30-19(18)22(28)29;1-9-14(17(22)25-20(5,6)7)21-15-12-13(10-11-19(2,3)4)26-16(15)18(23)24-8;1-7-12(15(19)21-5)18-13-10-11(8-9-17(2,3)4)23-14(13)16(20)22-6;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4/h15-16,18,20H,8-12H2,1-7H3;13-15,17H,6-10H2,1-5H3,(H,26,27)(H,28,29);12,14,21H,9H2,1-8H3;10,12,18H,7H2,1-6H3;7H,1-4H3/t16?,18?,20-;14?,15?,17-;14-;12-;/m0000./s1
• InChIKey: VPNBTHZDVRIJGZ-YFXPGEIWSA-N
• XLogP: 21.78
• TPSA: 314.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.36
LogP ≤ 5	21.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate?

The IUPAC name of 3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate (CID 161363587) is 3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for 3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for 3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate is CC[C@@H](C(=O)O)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O.CC[C@@H](C(C)=O)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)OC.CC[C@H](Nc1cc(C#CC(C)(C)C)sc1C(=O)OC)C(=O)OC.CC[C@H](Nc1cc(C#CC(C)(C)C)sc1C(=O)OC)C(=O)OC(C)(C)C.COC(=O)c1sc(C#CC(C)(C)C)cc1Br.

What is the InChIKey of 3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate?

The InChIKey is VPNBTHZDVRIJGZ-YFXPGEIWSA-N. The full InChI is InChI=1S/C25H35NO4S.C23H31NO5S.C20H29NO4S.C17H23NO4S.C12H13BrO2S/c1-8-20(17(3)27)26(23(28)18-11-9-16(2)10-12-18)21-15-19(13-14-25(4,5)6)31-22(21)24(29)30-7;1-6-17(21(26)27)24(20(25)15-9-7-14(2)8-10-15)18-13-16(11-12-23(3,4)5)30-19(18)22(28)29;1-9-14(17(22)25-20(5,6)7)21-15-12-13(10-11-19(2,3)4)26-16(15)18(23)24-8;1-7-12(15(19)21-5)18-13-10-11(8-9-17(2,3)4)23-14(13)16(20)22-6;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4/h15-16,18,20H,8-12H2,1-7H3;13-15,17H,6-10H2,1-5H3,(H,26,27)(H,28,29);12,14,21H,9H2,1-8H3;10,12,18H,7H2,1-6H3;7H,1-4H3/t16?,18?,20-;14?,15?,17-;14-;12-;/m0000./s1.

What are the key properties of 3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate?

3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 1897.36 g/mol, XLogP of 21.78, 23 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 161363587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).