(E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide

C23H38N4O5 — CID 139588093

IUPAC(E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide
SMILESCCC(C)CC/C=C/C(=O)NC1CCCNC(=O)C(C(C)C)NC(=O)C(=O)C(C)NC1=O
InChIInChI=1S/C23H38N4O5/c1-6-15(4)10-7-8-12-18(28)26-17-11-9-13-24-22(31)19(14(2)3)27-23(32)20(29)16(5)25-21(17)30/h8,12,14-17,19H,6-7,9-11,13H2,1-5H3,(H,24,31)(H,25,30)(H,26,28)(H,27,32)/b12-8+
InChIKeyAYUSCZXMHKYUPT-XYOKQWHBSA-N
MW450.58 g/mol
LogP0.98
Rot. Bonds7

About (E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide

(E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide (PubChem CID 139588093) has the molecular formula C23H38N4O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is (E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide.

Molecular Properties

Compound Name(E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide
PubChem CID139588093
Molecular FormulaC23H38N4O5
Molecular Weight450.58 g/mol
Exact Mass450.28
IUPAC Name(E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide
SMILESCCC(C)CC/C=C/C(=O)NC1CCCNC(=O)C(C(C)C)NC(=O)C(=O)C(C)NC1=O
InChIInChI=1S/C23H38N4O5/c1-6-15(4)10-7-8-12-18(28)26-17-11-9-13-24-22(31)19(14(2)3)27-23(32)20(29)16(5)25-21(17)30/h8,12,14-17,19H,6-7,9-11,13H2,1-5H3,(H,24,31)(H,25,30)(H,26,28)(H,27,32)/b12-8+
InChIKeyAYUSCZXMHKYUPT-XYOKQWHBSA-N
XLogP0.98
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide?
The IUPAC name of (E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide (CID 139588093) is (E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide.
What is the SMILES notation for (E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide?
The canonical SMILES for (E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide is CCC(C)CC/C=C/C(=O)NC1CCCNC(=O)C(C(C)C)NC(=O)C(=O)C(C)NC1=O.
What is the InChIKey of (E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide?
The InChIKey is AYUSCZXMHKYUPT-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H38N4O5/c1-6-15(4)10-7-8-12-18(28)26-17-11-9-13-24-22(31)19(14(2)3)27-23(32)20(29)16(5)25-21(17)30/h8,12,14-17,19H,6-7,9-11,13H2,1-5H3,(H,24,31)(H,25,30)(H,26,28)(H,27,32)/b12-8+.
What are the key properties of (E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide?
(E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide has a molecular weight of 450.58 g/mol, XLogP of 0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)oct-2-enamide is sourced from PubChem (CID 139588093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).