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

C18H29N3O3 — CID 91301353

IUPACN-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC1C=CCCNC(=O)C=CC(C(C)C)NC1=O
InChIInChI=1S/C18H29N3O3/c1-12(2)11-17(23)20-15-7-5-6-10-19-16(22)9-8-14(13(3)4)21-18(15)24/h5,7-9,12-15H,6,10-11H2,1-4H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyYQURHUBXSBDCJR-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.29
Rot. Bonds4

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

N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide (PubChem CID 91301353) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide
PubChem CID91301353
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC NameN-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC1C=CCCNC(=O)C=CC(C(C)C)NC1=O
InChIInChI=1S/C18H29N3O3/c1-12(2)11-17(23)20-15-7-5-6-10-19-16(22)9-8-14(13(3)4)21-18(15)24/h5,7-9,12-15H,6,10-11H2,1-4H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyYQURHUBXSBDCJR-UHFFFAOYSA-N
XLogP1.29
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

Ornilactam A
CID 139589682
(2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide
CID 90734779
2-pentenamide, N-(2-amino-2-oxoethyl)-2-propyl-, (e)-
CID 6442989
(E,4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 89273339
(4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 123289436
(3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione
CID 134892446
(2S)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
CID 49766275
N-(2-amino-2-oxoethyl)-2-propylpent-2-enamide
CID 185160
(2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide
CID 21308394
(3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
CID 46900798
tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46919648
(2S)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methylbutanamide
CID 49766276

Frequently Asked Questions

What is the IUPAC name of N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide?
The IUPAC name of N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide (CID 91301353) is N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide.
What is the SMILES notation for N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide?
The canonical SMILES for N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide is CC(C)CC(=O)NC1C=CCCNC(=O)C=CC(C(C)C)NC1=O.
What is the InChIKey of N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide?
The InChIKey is YQURHUBXSBDCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-12(2)11-17(23)20-15-7-5-6-10-19-16(22)9-8-14(13(3)4)21-18(15)24/h5,7-9,12-15H,6,10-11H2,1-4H3,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide?
N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide has a molecular weight of 335.45 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide is sourced from PubChem (CID 91301353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).