3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid

C25H29N3O3 — CID 42610387

IUPAC3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc([C@@H](C)NC4CC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C25H29N3O3/c1-15(2)12-17-4-6-20(7-5-17)24-27-23(28-31-24)19-10-8-18(9-11-19)16(3)26-22-13-21(14-22)25(29)30/h4-11,15-16,21-22,26H,12-14H2,1-3H3,(H,29,30)/t16-,21?,22?/m1/s1
InChIKeyJRZJZOSWCNBQFS-NYYVNYEXSA-N
MW419.53 g/mol
LogP5.12
Rot. Bonds8

About 3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid

3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 42610387) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid
PubChem CID42610387
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc([C@@H](C)NC4CC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C25H29N3O3/c1-15(2)12-17-4-6-20(7-5-17)24-27-23(28-31-24)19-10-8-18(9-11-19)16(3)26-22-13-21(14-22)25(29)30/h4-11,15-16,21-22,26H,12-14H2,1-3H3,(H,29,30)/t16-,21?,22?/m1/s1
InChIKeyJRZJZOSWCNBQFS-NYYVNYEXSA-N
XLogP5.12
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid (CID 42610387) is 3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid is CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H](C)NC4CC(C(=O)O)C4)cc3)no2)cc1.
What is the InChIKey of 3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is JRZJZOSWCNBQFS-NYYVNYEXSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-15(2)12-17-4-6-20(7-5-17)24-27-23(28-31-24)19-10-8-18(9-11-19)16(3)26-22-13-21(14-22)25(29)30/h4-11,15-16,21-22,26H,12-14H2,1-3H3,(H,29,30)/t16-,21?,22?/m1/s1.
What are the key properties of 3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid?
3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 42610387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).