3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C30H42N2O7S — CID 118020917

About 3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 118020917) has the molecular formula C30H42N2O7S and a molecular weight of 574.74 g/mol. Its IUPAC name is 3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• PubChem CID: 118020917
• Molecular Formula: C30H42N2O7S
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.27
• IUPAC Name: 3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(CCC(C)NC(=O)OC2COC3OCCC23)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
• InChI: InChI=1S/C30H42N2O7S/c1-18-6-8-20(9-7-18)26(33)32(23-16-21(10-13-30(3,4)5)40-25(23)27(34)35)14-11-19(2)31-29(36)39-24-17-38-28-22(24)12-15-37-28/h16,18-20,22,24,28H,6-9,11-12,14-15,17H2,1-5H3,(H,31,36)(H,34,35)
• InChIKey: NYYQNAURXBVXCL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 118020917) is 3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CCC(C)NC(=O)OC2COC3OCCC23)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.

What is the InChIKey of 3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The InChIKey is NYYQNAURXBVXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O7S/c1-18-6-8-20(9-7-18)26(33)32(23-16-21(10-13-30(3,4)5)40-25(23)27(34)35)14-11-19(2)31-29(36)39-24-17-38-28-22(24)12-15-37-28/h16,18-20,22,24,28H,6-9,11-12,14-15,17H2,1-5H3,(H,31,36)(H,34,35).

What are the key properties of 3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 574.74 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)butyl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 118020917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).