3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid

C27H38N2O6S — CID 56599216

About 3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid

3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 56599216) has the molecular formula C27H38N2O6S and a molecular weight of 518.68 g/mol. Its IUPAC name is 3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid
• PubChem CID: 56599216
• Molecular Formula: C27H38N2O6S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.25
• IUPAC Name: 3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid
• SMILES: CO[C@H](C)[C@@H](C(=O)N1CCOCC1)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)C)sc1C(=O)O
• InChI: InChI=1S/C27H38N2O6S/c1-17(2)6-11-21-16-22(24(36-21)27(32)33)29(25(30)20-9-7-18(3)8-10-20)23(19(4)34-5)26(31)28-12-14-35-15-13-28/h16-20,23H,7-10,12-15H2,1-5H3,(H,32,33)/t18?,19-,20?,23+/m1/s1
• InChIKey: FGNMRYIVJPHVIT-JHDZUBBNSA-N
• XLogP: 3.88
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
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 3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid (CID 56599216) is 3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid is CO[C@H](C)[C@@H](C(=O)N1CCOCC1)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)C)sc1C(=O)O.

What is the InChIKey of 3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid?

The InChIKey is FGNMRYIVJPHVIT-JHDZUBBNSA-N. The full InChI is InChI=1S/C27H38N2O6S/c1-17(2)6-11-21-16-22(24(36-21)27(32)33)29(25(30)20-9-7-18(3)8-10-20)23(19(4)34-5)26(31)28-12-14-35-15-13-28/h16-20,23H,7-10,12-15H2,1-5H3,(H,32,33)/t18?,19-,20?,23+/m1/s1.

What are the key properties of 3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid?

3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 518.68 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 56599216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).