methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate

C32H47NO5S — CID 58113868

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate (PubChem CID 58113868) has the molecular formula C32H47NO5S and a molecular weight of 557.80 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
• PubChem CID: 58113868
• Molecular Formula: C32H47NO5S
• Molecular Weight: 557.80 g/mol
• Exact Mass: 557.32
• IUPAC Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)[C@@H](C)CCOC(=O)C1CCC(C)CC1
• InChI: InChI=1S/C32H47NO5S/c1-21-8-12-24(13-9-21)29(34)33(23(3)17-19-38-30(35)25-14-10-22(2)11-15-25)27-20-26(16-18-32(4,5)6)39-28(27)31(36)37-7/h20-25H,8-15,17,19H2,1-7H3/t21?,22?,23-,24?,25?/m0/s1
• InChIKey: IRWQLBUKXWAJBN-NBDWBWFYSA-N
• XLogP: 7.24
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.80
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate (CID 58113868) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)[C@@H](C)CCOC(=O)C1CCC(C)CC1.

What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate?

The InChIKey is IRWQLBUKXWAJBN-NBDWBWFYSA-N. The full InChI is InChI=1S/C32H47NO5S/c1-21-8-12-24(13-9-21)29(34)33(23(3)17-19-38-30(35)25-14-10-22(2)11-15-25)27-20-26(16-18-32(4,5)6)39-28(27)31(36)37-7/h20-25H,8-15,17,19H2,1-7H3/t21?,22?,23-,24?,25?/m0/s1.

What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate?

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 557.80 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 58113868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).