5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one

C24H27N5O6S — CID 121276199

IUPAC5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one
SMILESCN1CCOCCOCCOc2ccccc2NC(=O)c2nc(cnc2N)-c2ccc(cc2)S1(=O)=O
InChIInChI=1S/C24H27N5O6S/c1-29-10-11-33-12-13-34-14-15-35-21-5-3-2-4-19(21)28-24(30)22-23(25)26-16-20(27-22)17-6-8-18(9-7-17)36(29,31)32/h2-9,16H,10-15H2,1H3,(H2,25,26)(H,28,30)
InChIKeyLXUQXAQHXDJMGV-UHFFFAOYSA-N
MW513.58 g/mol
LogP2.02
Rot. Bonds

About 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one

5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one (PubChem CID 121276199) has the molecular formula C24H27N5O6S and a molecular weight of 513.58 g/mol. Its IUPAC name is 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one.

Molecular Properties

Compound Name5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one
PubChem CID121276199
Molecular FormulaC24H27N5O6S
Molecular Weight513.58 g/mol
Exact Mass513.17
IUPAC Name5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one
SMILESCN1CCOCCOCCOc2ccccc2NC(=O)c2nc(cnc2N)-c2ccc(cc2)S1(=O)=O
InChIInChI=1S/C24H27N5O6S/c1-29-10-11-33-12-13-34-14-15-35-21-5-3-2-4-19(21)28-24(30)22-23(25)26-16-20(27-22)17-6-8-18(9-7-17)36(29,31)32/h2-9,16H,10-15H2,1H3,(H2,25,26)(H,28,30)
InChIKeyLXUQXAQHXDJMGV-UHFFFAOYSA-N
XLogP2.02
TPSA145.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one?
The IUPAC name of 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one (CID 121276199) is 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one.
What is the SMILES notation for 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one?
The canonical SMILES for 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one is CN1CCOCCOCCOc2ccccc2NC(=O)c2nc(cnc2N)-c2ccc(cc2)S1(=O)=O.
What is the InChIKey of 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one?
The InChIKey is LXUQXAQHXDJMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O6S/c1-29-10-11-33-12-13-34-14-15-35-21-5-3-2-4-19(21)28-24(30)22-23(25)26-16-20(27-22)17-6-8-18(9-7-17)36(29,31)32/h2-9,16H,10-15H2,1H3,(H2,25,26)(H,28,30).
What are the key properties of 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one?
5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one has a molecular weight of 513.58 g/mol, XLogP of 2.02, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-7-one is sourced from PubChem (CID 121276199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).