2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide

C20H32N4O4 — CID 91483927

IUPAC2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide
SMILESCC(=O)NC(C(=O)NC1C=CCCNC(=O)C=CC(C(C)C)NC1=O)C(C)C
InChIInChI=1S/C20H32N4O4/c1-12(2)15-9-10-17(26)21-11-7-6-8-16(19(27)23-15)24-20(28)18(13(3)4)22-14(5)25/h6,8-10,12-13,15-16,18H,7,11H2,1-5H3,(H,21,26)(H,22,25)(H,23,27)(H,24,28)
InChIKeyQELHVLSNEGYAQU-UHFFFAOYSA-N
MW392.50 g/mol
LogP0.41
Rot. Bonds5

About 2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide

2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide (PubChem CID 91483927) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide
PubChem CID91483927
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide
SMILESCC(=O)NC(C(=O)NC1C=CCCNC(=O)C=CC(C(C)C)NC1=O)C(C)C
InChIInChI=1S/C20H32N4O4/c1-12(2)15-9-10-17(26)21-11-7-6-8-16(19(27)23-15)24-20(28)18(13(3)4)22-14(5)25/h6,8-10,12-13,15-16,18H,7,11H2,1-5H3,(H,21,26)(H,22,25)(H,23,27)(H,24,28)
InChIKeyQELHVLSNEGYAQU-UHFFFAOYSA-N
XLogP0.41
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide?
The IUPAC name of 2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide (CID 91483927) is 2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide.
What is the SMILES notation for 2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide?
The canonical SMILES for 2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide is CC(=O)NC(C(=O)NC1C=CCCNC(=O)C=CC(C(C)C)NC1=O)C(C)C.
What is the InChIKey of 2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide?
The InChIKey is QELHVLSNEGYAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-12(2)15-9-10-17(26)21-11-7-6-8-16(19(27)23-15)24-20(28)18(13(3)4)22-14(5)25/h6,8-10,12-13,15-16,18H,7,11H2,1-5H3,(H,21,26)(H,22,25)(H,23,27)(H,24,28).
What are the key properties of 2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide?
2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide has a molecular weight of 392.50 g/mol, XLogP of 0.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide is sourced from PubChem (CID 91483927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).