[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid

C20H30N4O5 — CID 138688735

IUPAC[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid
SMILESO=C(O)NCCCCC(NC(=O)O)c1nc(CC23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C20H30N4O5/c25-18(26)21-4-2-1-3-15(22-19(27)28)17-23-16(24-29-17)11-20-8-12-5-13(9-20)7-14(6-12)10-20/h12-15,21-22H,1-11H2,(H,25,26)(H,27,28)
InChIKeyWCONSLXHJKSVLJ-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.58
Rot. Bonds9

About [1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid

[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid (PubChem CID 138688735) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is [1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid.

Molecular Properties

Compound Name[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid
PubChem CID138688735
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid
SMILESO=C(O)NCCCCC(NC(=O)O)c1nc(CC23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C20H30N4O5/c25-18(26)21-4-2-1-3-15(22-19(27)28)17-23-16(24-29-17)11-20-8-12-5-13(9-20)7-14(6-12)10-20/h12-15,21-22H,1-11H2,(H,25,26)(H,27,28)
InChIKeyWCONSLXHJKSVLJ-UHFFFAOYSA-N
XLogP3.58
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid?
The IUPAC name of [1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid (CID 138688735) is [1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid.
What is the SMILES notation for [1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid?
The canonical SMILES for [1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid is O=C(O)NCCCCC(NC(=O)O)c1nc(CC23CC4CC(CC(C4)C2)C3)no1.
What is the InChIKey of [1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid?
The InChIKey is WCONSLXHJKSVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c25-18(26)21-4-2-1-3-15(22-19(27)28)17-23-16(24-29-17)11-20-8-12-5-13(9-20)7-14(6-12)10-20/h12-15,21-22H,1-11H2,(H,25,26)(H,27,28).
What are the key properties of [1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid?
[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid has a molecular weight of 406.48 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-5-(carboxyamino)pentyl]carbamic acid is sourced from PubChem (CID 138688735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).