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

C18H30N4O3 — CID 75274915

IUPAC2-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide
SMILESCC(C)C1C=CC(=O)NCCC=CC(NC(=O)C(N)C(C)C)C(=O)N1
InChIInChI=1S/C18H30N4O3/c1-11(2)13-8-9-15(23)20-10-6-5-7-14(17(24)21-13)22-18(25)16(19)12(3)4/h5,7-9,11-14,16H,6,10,19H2,1-4H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyRNZSTKKZPDEZCV-UHFFFAOYSA-N
MW350.46 g/mol
LogP0.23
Rot. Bonds4

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

2-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide (PubChem CID 75274915) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide
PubChem CID75274915
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name2-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide
SMILESCC(C)C1C=CC(=O)NCCC=CC(NC(=O)C(N)C(C)C)C(=O)N1
InChIInChI=1S/C18H30N4O3/c1-11(2)13-8-9-15(23)20-10-6-5-7-14(17(24)21-13)22-18(25)16(19)12(3)4/h5,7-9,11-14,16H,6,10,19H2,1-4H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyRNZSTKKZPDEZCV-UHFFFAOYSA-N
XLogP0.23
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.23
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-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide?
The IUPAC name of 2-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide (CID 75274915) is 2-amino-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-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide?
The canonical SMILES for 2-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide is CC(C)C1C=CC(=O)NCCC=CC(NC(=O)C(N)C(C)C)C(=O)N1.
What is the InChIKey of 2-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide?
The InChIKey is RNZSTKKZPDEZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-11(2)13-8-9-15(23)20-10-6-5-7-14(17(24)21-13)22-18(25)16(19)12(3)4/h5,7-9,11-14,16H,6,10,19H2,1-4H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of 2-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide?
2-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide has a molecular weight of 350.46 g/mol, XLogP of 0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide is sourced from PubChem (CID 75274915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).