5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one

C25H29N5O6S — CID 121276233

IUPAC5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one
SMILESCN1CCOCCOCCOCc2cccc(c2)NC(=O)c2nc(cnc2N)-c2ccc(cc2)S1(=O)=O
InChIInChI=1S/C25H29N5O6S/c1-30-9-10-34-11-12-35-13-14-36-17-18-3-2-4-20(15-18)28-25(31)23-24(26)27-16-22(29-23)19-5-7-21(8-6-19)37(30,32)33/h2-8,15-16H,9-14,17H2,1H3,(H2,26,27)(H,28,31)
InChIKeyIMAWBMOJUTYHIM-UHFFFAOYSA-N
MW527.60 g/mol
LogP2.16
Rot. Bonds

About 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one

5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one (PubChem CID 121276233) has the molecular formula C25H29N5O6S and a molecular weight of 527.60 g/mol. Its IUPAC name is 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one.

Molecular Properties

Compound Name5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one
PubChem CID121276233
Molecular FormulaC25H29N5O6S
Molecular Weight527.60 g/mol
Exact Mass527.18
IUPAC Name5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one
SMILESCN1CCOCCOCCOCc2cccc(c2)NC(=O)c2nc(cnc2N)-c2ccc(cc2)S1(=O)=O
InChIInChI=1S/C25H29N5O6S/c1-30-9-10-34-11-12-35-13-14-36-17-18-3-2-4-20(15-18)28-25(31)23-24(26)27-16-22(29-23)19-5-7-21(8-6-19)37(30,32)33/h2-8,15-16H,9-14,17H2,1H3,(H2,26,27)(H,28,31)
InChIKeyIMAWBMOJUTYHIM-UHFFFAOYSA-N
XLogP2.16
TPSA145.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 52.16
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-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),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-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one?
The IUPAC name of 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one (CID 121276233) is 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),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-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one?
The canonical SMILES for 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one is CN1CCOCCOCCOCc2cccc(c2)NC(=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-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one?
The InChIKey is IMAWBMOJUTYHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6S/c1-30-9-10-34-11-12-35-13-14-36-17-18-3-2-4-20(15-18)28-25(31)23-24(26)27-16-22(29-23)19-5-7-21(8-6-19)37(30,32)33/h2-8,15-16H,9-14,17H2,1H3,(H2,26,27)(H,28,31).
What are the key properties of 5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one?
5-amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25λ6-thia-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one has a molecular weight of 527.60 g/mol, XLogP of 2.16, 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-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one is sourced from PubChem (CID 121276233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).