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

C28H41NO5S — CID 70803315

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

5-tert-butyl-3-[[(6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 70803315) has the molecular formula C28H41NO5S and a molecular weight of 503.71 g/mol. Its IUPAC name is 5-tert-butyl-3-[[(6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-tert-butyl-3-[[(6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 70803315
• Molecular Formula: C28H41NO5S
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.27
• IUPAC Name: 5-tert-butyl-3-[[(6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: CC1=CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(O[C@H]3CCOC3)CC2)[C@@H](C)C1
• InChI: InChI=1S/C28H41NO5S/c1-17-6-11-22(18(2)14-17)26(30)29(23-15-24(28(3,4)5)35-25(23)27(31)32)19-7-9-20(10-8-19)34-21-12-13-33-16-21/h6,15,18-22H,7-14,16H2,1-5H3,(H,31,32)/t18-,19?,20?,21-,22?/m0/s1
• InChIKey: LDYYWZPPRIBOBR-NTGZPMCXSA-N
• XLogP: 6.19
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[(6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-tert-butyl-3-[[(6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid (CID 70803315) is 5-tert-butyl-3-[[(6S)-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-tert-butyl-3-[[(6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid?

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

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

The InChIKey is LDYYWZPPRIBOBR-NTGZPMCXSA-N. The full InChI is InChI=1S/C28H41NO5S/c1-17-6-11-22(18(2)14-17)26(30)29(23-15-24(28(3,4)5)35-25(23)27(31)32)19-7-9-20(10-8-19)34-21-12-13-33-16-21/h6,15,18-22H,7-14,16H2,1-5H3,(H,31,32)/t18-,19?,20?,21-,22?/m0/s1.

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

5-tert-butyl-3-[[(6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 503.71 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-[[(6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-[4-[(3S)-oxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70803315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).