(1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium

C26H37N2O5+ — CID 147968970

IUPAC(1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium
SMILESCc1ccc(-c2nc(COC3CCCC(C(=O)[NH2+]C(C(=O)O)C(C)C)C3)c(C(C)C)o2)cc1
InChIInChI=1S/C26H36N2O5/c1-15(2)22(26(30)31)28-24(29)19-7-6-8-20(13-19)32-14-21-23(16(3)4)33-25(27-21)18-11-9-17(5)10-12-18/h9-12,15-16,19-20,22H,6-8,13-14H2,1-5H3,(H,28,29)(H,30,31)/p+1
InChIKeyIQYVUHVGUMWONP-UHFFFAOYSA-O
MW457.59 g/mol
LogP4.05
Rot. Bonds9

About (1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium

(1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium (PubChem CID 147968970) has the molecular formula C26H37N2O5+ and a molecular weight of 457.59 g/mol. Its IUPAC name is (1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium.

Molecular Properties

Compound Name(1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium
PubChem CID147968970
Molecular FormulaC26H37N2O5+
Molecular Weight457.59 g/mol
Exact Mass457.27
IUPAC Name(1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium
SMILESCc1ccc(-c2nc(COC3CCCC(C(=O)[NH2+]C(C(=O)O)C(C)C)C3)c(C(C)C)o2)cc1
InChIInChI=1S/C26H36N2O5/c1-15(2)22(26(30)31)28-24(29)19-7-6-8-20(13-19)32-14-21-23(16(3)4)33-25(27-21)18-11-9-17(5)10-12-18/h9-12,15-16,19-20,22H,6-8,13-14H2,1-5H3,(H,28,29)(H,30,31)/p+1
InChIKeyIQYVUHVGUMWONP-UHFFFAOYSA-O
XLogP4.05
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium?
The IUPAC name of (1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium (CID 147968970) is (1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium.
What is the SMILES notation for (1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium?
The canonical SMILES for (1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium is Cc1ccc(-c2nc(COC3CCCC(C(=O)[NH2+]C(C(=O)O)C(C)C)C3)c(C(C)C)o2)cc1.
What is the InChIKey of (1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium?
The InChIKey is IQYVUHVGUMWONP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H36N2O5/c1-15(2)22(26(30)31)28-24(29)19-7-6-8-20(13-19)32-14-21-23(16(3)4)33-25(27-21)18-11-9-17(5)10-12-18/h9-12,15-16,19-20,22H,6-8,13-14H2,1-5H3,(H,28,29)(H,30,31)/p+1.
What are the key properties of (1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium?
(1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium has a molecular weight of 457.59 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium is sourced from PubChem (CID 147968970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).