5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid

C28H40N2O5S — CID 56597296

About 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid

5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid (PubChem CID 56597296) has the molecular formula C28H40N2O5S and a molecular weight of 516.70 g/mol. Its IUPAC name is 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid
• PubChem CID: 56597296
• Molecular Formula: C28H40N2O5S
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.27
• IUPAC Name: 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid
• SMILES: CC[C@H](C(=O)N(C)CC1CCOC1)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)C)sc1C(=O)O
• InChI: InChI=1S/C28H40N2O5S/c1-6-23(27(32)29(5)16-20-13-14-35-17-20)30(26(31)21-10-8-19(4)9-11-21)24-15-22(12-7-18(2)3)36-25(24)28(33)34/h15,18-21,23H,6,8-11,13-14,16-17H2,1-5H3,(H,33,34)/t19?,20?,21?,23-/m1/s1
• InChIKey: IKMMCUNAYWIYDW-VLTFCKIESA-N
• XLogP: 4.89
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.70
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid (CID 56597296) is 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid is CC[C@H](C(=O)N(C)CC1CCOC1)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)C)sc1C(=O)O.

What is the InChIKey of 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid?

The InChIKey is IKMMCUNAYWIYDW-VLTFCKIESA-N. The full InChI is InChI=1S/C28H40N2O5S/c1-6-23(27(32)29(5)16-20-13-14-35-17-20)30(26(31)21-10-8-19(4)9-11-21)24-15-22(12-7-18(2)3)36-25(24)28(33)34/h15,18-21,23H,6,8-11,13-14,16-17H2,1-5H3,(H,33,34)/t19?,20?,21?,23-/m1/s1.

What are the key properties of 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid?

5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 516.70 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2R)-1-[methyl(oxolan-3-ylmethyl)amino]-1-oxobutan-2-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 56597296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).