5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid

C30H41NO5S — CID 58113967

About 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 58113967) has the molecular formula C30H41NO5S and a molecular weight of 527.73 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 58113967
• Molecular Formula: C30H41NO5S
• Molecular Weight: 527.73 g/mol
• Exact Mass: 527.27
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O[C@H]3CCOC3)CC2)[C@H](C)C1
• InChI: InChI=1S/C30H41NO5S/c1-19-6-11-25(20(2)16-19)28(32)31(21-7-9-22(10-8-21)36-23-13-15-35-18-23)26-17-24(12-14-30(3,4)5)37-27(26)29(33)34/h6,17,20-23,25H,7-11,13,15-16,18H2,1-5H3,(H,33,34)/t20-,21?,22?,23+,25+/m1/s1
• InChIKey: JKWCJMRYVJWAAC-NZTWFUAQSA-N
• XLogP: 6.29
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid (CID 58113967) is 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid is CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O[C@H]3CCOC3)CC2)[C@H](C)C1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid?

The InChIKey is JKWCJMRYVJWAAC-NZTWFUAQSA-N. The full InChI is InChI=1S/C30H41NO5S/c1-19-6-11-25(20(2)16-19)28(32)31(21-7-9-22(10-8-21)36-23-13-15-35-18-23)26-17-24(12-14-30(3,4)5)37-27(26)29(33)34/h6,17,20-23,25H,7-11,13,15-16,18H2,1-5H3,(H,33,34)/t20-,21?,22?,23+,25+/m1/s1.

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 527.73 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58113967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).