4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid

C27H26N6O4S — CID 167139214

About 4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid

4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid (PubChem CID 167139214) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is 4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid
• PubChem CID: 167139214
• Molecular Formula: C27H26N6O4S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.17
• IUPAC Name: 4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid
• SMILES: CC1(C)CCCN1CCNC(=O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3ccc(C(=O)O)cc3)sc12
• InChI: InChI=1S/C27H26N6O4S/c1-27(2)8-3-10-32(27)11-9-28-23(34)17-12-18-21(29-13-17)22-20(24(35)30-18)25-33(31-22)14-19(38-25)15-4-6-16(7-5-15)26(36)37/h4-7,12-14H,3,8-11H2,1-2H3,(H,28,34)(H,30,35)(H,36,37)
• InChIKey: SLEGXNVEYGLXNQ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 132.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid?

The IUPAC name of 4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid (CID 167139214) is 4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid.

What is the SMILES notation for 4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid?

The canonical SMILES for 4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid is CC1(C)CCCN1CCNC(=O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3ccc(C(=O)O)cc3)sc12.

What is the InChIKey of 4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid?

The InChIKey is SLEGXNVEYGLXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4S/c1-27(2)8-3-10-32(27)11-9-28-23(34)17-12-18-21(29-13-17)22-20(24(35)30-18)25-33(31-22)14-19(38-25)15-4-6-16(7-5-15)26(36)37/h4-7,12-14H,3,8-11H2,1-2H3,(H,28,34)(H,30,35)(H,36,37).

What are the key properties of 4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid?

4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid has a molecular weight of 530.61 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid is sourced from PubChem (CID 167139214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).