[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate

C23H37N3O4 — CID 55422522

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
SMILESCC(OC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N1CCCCCC1
InChIInChI=1S/C23H37N3O4/c1-16(21(28)26-8-4-2-3-5-9-26)30-20(27)6-7-24-22(29)25-23-13-17-10-18(14-23)12-19(11-17)15-23/h16-19H,2-15H2,1H3,(H2,24,25,29)
InChIKeyVXVXDBITCHVVCA-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.98
Rot. Bonds6

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate (PubChem CID 55422522) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
PubChem CID55422522
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
SMILESCC(OC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N1CCCCCC1
InChIInChI=1S/C23H37N3O4/c1-16(21(28)26-8-4-2-3-5-9-26)30-20(27)6-7-24-22(29)25-23-13-17-10-18(14-23)12-19(11-17)15-23/h16-19H,2-15H2,1H3,(H2,24,25,29)
InChIKeyVXVXDBITCHVVCA-UHFFFAOYSA-N
XLogP2.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate 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

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
CID 55524799
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
CID 42900435
3-(1-adamantylcarbamoylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 46564892
propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate
CID 11362548
1-(1-adamantyl)-3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]urea
CID 119520066
1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid
CID 119166668
3-(1-adamantylcarbamoylamino)-N-[(2S)-1-aminopropan-2-yl]propanamide
CID 120505636
N-(1-adamantyl)-3-(propan-2-ylamino)propanamide
CID 60852695
1-(1-adamantyl)-3-(2-aminopropyl)urea
CID 63731476
1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea
CID 104593878
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea
CID 66794706
[1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 154763430

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate (CID 55422522) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate is CC(OC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate?
The InChIKey is VXVXDBITCHVVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-16(21(28)26-8-4-2-3-5-9-26)30-20(27)6-7-24-22(29)25-23-13-17-10-18(14-23)12-19(11-17)15-23/h16-19H,2-15H2,1H3,(H2,24,25,29).
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate has a molecular weight of 419.57 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate is sourced from PubChem (CID 55422522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).