3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid

C20H36N2O4 — CID 142065965

IUPAC3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid
SMILESCC(C)CCC(CC(=O)O)C(=O)NC(C(=O)N1CCCCCC1)C(C)C
InChIInChI=1S/C20H36N2O4/c1-14(2)9-10-16(13-17(23)24)19(25)21-18(15(3)4)20(26)22-11-7-5-6-8-12-22/h14-16,18H,5-13H2,1-4H3,(H,21,25)(H,23,24)
InChIKeyFEPABXDIULKITL-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.06
Rot. Bonds9

About 3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid

3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid (PubChem CID 142065965) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is 3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid.

Molecular Properties

Compound Name3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid
PubChem CID142065965
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Name3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid
SMILESCC(C)CCC(CC(=O)O)C(=O)NC(C(=O)N1CCCCCC1)C(C)C
InChIInChI=1S/C20H36N2O4/c1-14(2)9-10-16(13-17(23)24)19(25)21-18(15(3)4)20(26)22-11-7-5-6-8-12-22/h14-16,18H,5-13H2,1-4H3,(H,21,25)(H,23,24)
InChIKeyFEPABXDIULKITL-UHFFFAOYSA-N
XLogP3.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid 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

2-ethyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]butanamide
CID 110348621
(3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid
CID 119174275
N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]butanamide
CID 110349052
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]propanamide
CID 110348620
2-ethyl-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]butanamide
CID 95747727
(2E)-2-hydroxyimino-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]propanamide
CID 15138122
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
(3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 81118766
5-methyl-2-(3-methylbutyl)-N-propan-2-ylhexanamide
CID 135274634
2-(5-methylhexan-2-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 60642296

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid?
The IUPAC name of 3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid (CID 142065965) is 3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid.
What is the SMILES notation for 3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid?
The canonical SMILES for 3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid is CC(C)CCC(CC(=O)O)C(=O)NC(C(=O)N1CCCCCC1)C(C)C.
What is the InChIKey of 3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid?
The InChIKey is FEPABXDIULKITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-14(2)9-10-16(13-17(23)24)19(25)21-18(15(3)4)20(26)22-11-7-5-6-8-12-22/h14-16,18H,5-13H2,1-4H3,(H,21,25)(H,23,24).
What are the key properties of 3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid?
3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid has a molecular weight of 368.52 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-methylheptanoic acid is sourced from PubChem (CID 142065965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).