6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone

C28H56N8O4 — CID 10897072

IUPAC6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone
SMILESCC1(C)CNCCNCC(C)(C)CNC(=O)C(=O)NCC(C)(C)CNCCNCC(C)(C)CNC(=O)C(=O)NC1
InChIInChI=1S/C28H56N8O4/c1-25(2)13-29-9-10-30-14-26(3,4)19-35-23(39)24(40)36-20-28(7,8)16-32-12-11-31-15-27(5,6)18-34-22(38)21(37)33-17-25/h29-32H,9-20H2,1-8H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)
InChIKeyRMXWUOJXRBTREL-UHFFFAOYSA-N
MW568.81 g/mol
LogP-1.07
Rot. Bonds

About 6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone

6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone (PubChem CID 10897072) has the molecular formula C28H56N8O4 and a molecular weight of 568.81 g/mol. Its IUPAC name is 6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone.

Molecular Properties

Compound Name6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone
PubChem CID10897072
Molecular FormulaC28H56N8O4
Molecular Weight568.81 g/mol
Exact Mass568.44
IUPAC Name6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone
SMILESCC1(C)CNCCNCC(C)(C)CNC(=O)C(=O)NCC(C)(C)CNCCNCC(C)(C)CNC(=O)C(=O)NC1
InChIInChI=1S/C28H56N8O4/c1-25(2)13-29-9-10-30-14-26(3,4)19-35-23(39)24(40)36-20-28(7,8)16-32-12-11-31-15-27(5,6)18-34-22(38)21(37)33-17-25/h29-32H,9-20H2,1-8H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)
InChIKeyRMXWUOJXRBTREL-UHFFFAOYSA-N
XLogP-1.07
TPSA164.52 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 5-1.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone?
The IUPAC name of 6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone (CID 10897072) is 6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone.
What is the SMILES notation for 6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone?
The canonical SMILES for 6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone is CC1(C)CNCCNCC(C)(C)CNC(=O)C(=O)NCC(C)(C)CNCCNCC(C)(C)CNC(=O)C(=O)NC1.
What is the InChIKey of 6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone?
The InChIKey is RMXWUOJXRBTREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N8O4/c1-25(2)13-29-9-10-30-14-26(3,4)19-35-23(39)24(40)36-20-28(7,8)16-32-12-11-31-15-27(5,6)18-34-22(38)21(37)33-17-25/h29-32H,9-20H2,1-8H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40).
What are the key properties of 6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone?
6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone has a molecular weight of 568.81 g/mol, XLogP of -1.07, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone is sourced from PubChem (CID 10897072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).