5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid

C31H39N3O4S — CID 123563609

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid (PubChem CID 123563609) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid
• PubChem CID: 123563609
• Molecular Formula: C31H39N3O4S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.27
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@H]2CC=C(NOCc3ccccn3)CC2)CC1
• InChI: InChI=1S/C31H39N3O4S/c1-21-8-10-22(11-9-21)29(35)34(27-19-26(16-17-31(2,3)4)39-28(27)30(36)37)25-14-12-23(13-15-25)33-38-20-24-7-5-6-18-32-24/h5-7,12,18-19,21-22,25,33H,8-11,13-15,20H2,1-4H3,(H,36,37)/t21?,22?,25-/m0/s1
• InChIKey: PZUMNTKEOXQUKX-OWWUNANSSA-N
• XLogP: 6.56
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid (CID 123563609) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@H]2CC=C(NOCc3ccccn3)CC2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid?

The InChIKey is PZUMNTKEOXQUKX-OWWUNANSSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-21-8-10-22(11-9-21)29(35)34(27-19-26(16-17-31(2,3)4)39-28(27)30(36)37)25-14-12-23(13-15-25)33-38-20-24-7-5-6-18-32-24/h5-7,12,18-19,21-22,25,33H,8-11,13-15,20H2,1-4H3,(H,36,37)/t21?,22?,25-/m0/s1.

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 549.74 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1R)-4-(pyridin-2-ylmethoxyamino)cyclohex-3-en-1-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 123563609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).