3-[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 164547156

IUPAC3-[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
SMILESCC1(C)CCCN1CCNC(=O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cccc(C(=O)O)c3)sc12
InChIInChI=1S/C27H26N6O4S/c1-27(2)7-4-9-32(27)10-8-28-23(34)17-12-18-21(29-13-17)22-20(24(35)30-18)25-33(31-22)14-19(38-25)15-5-3-6-16(11-15)26(36)37/h3,5-6,11-14H,4,7-10H2,1-2H3,(H,28,34)(H,30,35)(H,36,37)
InChIKeyKKKGHJRWCWPVCY-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.75
Rot. Bonds6

About 3-[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

3-[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 164547156) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is 3-[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 Name3-[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 CID164547156
Molecular FormulaC27H26N6O4S
Molecular Weight530.61 g/mol
Exact Mass530.17
IUPAC Name3-[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
SMILESCC1(C)CCCN1CCNC(=O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cccc(C(=O)O)c3)sc12
InChIInChI=1S/C27H26N6O4S/c1-27(2)7-4-9-32(27)10-8-28-23(34)17-12-18-21(29-13-17)22-20(24(35)30-18)25-33(31-22)14-19(38-25)15-5-3-6-16(11-15)26(36)37/h3,5-6,11-14H,4,7-10H2,1-2H3,(H,28,34)(H,30,35)(H,36,37)
InChIKeyKKKGHJRWCWPVCY-UHFFFAOYSA-N
XLogP3.75
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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 3-[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 164547156) is 3-[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 3-[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 3-[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(-c3cccc(C(=O)O)c3)sc12.
What is the InChIKey of 3-[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 KKKGHJRWCWPVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4S/c1-27(2)7-4-9-32(27)10-8-28-23(34)17-12-18-21(29-13-17)22-20(24(35)30-18)25-33(31-22)14-19(38-25)15-5-3-6-16(11-15)26(36)37/h3,5-6,11-14H,4,7-10H2,1-2H3,(H,28,34)(H,30,35)(H,36,37).
What are the key properties of 3-[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?
3-[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 3-[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 164547156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).