propyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate

C24H33N4O5+ — CID 91069839

IUPACpropyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate
SMILESCCCOC(=O)N1c2ccccc2C[C@H]1[C@@H](C(=O)c1oc(C(C)(C)C)n[n+]1C(N)=O)C(C)C
InChIInChI=1S/C24H32N4O5/c1-7-12-32-23(31)27-16-11-9-8-10-15(16)13-17(27)18(14(2)3)19(29)20-28(22(25)30)26-21(33-20)24(4,5)6/h8-11,14,17-18H,7,12-13H2,1-6H3,(H-,25,30)/p+1/t17-,18-/m0/s1
InChIKeyPNJRLIZTDOOPFF-ROUUACIJSA-O
MW457.55 g/mol
LogP3.62
Rot. Bonds6

About propyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate

propyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate (PubChem CID 91069839) has the molecular formula C24H33N4O5+ and a molecular weight of 457.55 g/mol. Its IUPAC name is propyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namepropyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate
PubChem CID91069839
Molecular FormulaC24H33N4O5+
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Namepropyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate
SMILESCCCOC(=O)N1c2ccccc2C[C@H]1[C@@H](C(=O)c1oc(C(C)(C)C)n[n+]1C(N)=O)C(C)C
InChIInChI=1S/C24H32N4O5/c1-7-12-32-23(31)27-16-11-9-8-10-15(16)13-17(27)18(14(2)3)19(29)20-28(22(25)30)26-21(33-20)24(4,5)6/h8-11,14,17-18H,7,12-13H2,1-6H3,(H-,25,30)/p+1/t17-,18-/m0/s1
InChIKeyPNJRLIZTDOOPFF-ROUUACIJSA-O
XLogP3.62
TPSA119.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of propyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate (CID 91069839) is propyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for propyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for propyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate is CCCOC(=O)N1c2ccccc2C[C@H]1[C@@H](C(=O)c1oc(C(C)(C)C)n[n+]1C(N)=O)C(C)C.
What is the InChIKey of propyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is PNJRLIZTDOOPFF-ROUUACIJSA-O. The full InChI is InChI=1S/C24H32N4O5/c1-7-12-32-23(31)27-16-11-9-8-10-15(16)13-17(27)18(14(2)3)19(29)20-28(22(25)30)26-21(33-20)24(4,5)6/h8-11,14,17-18H,7,12-13H2,1-6H3,(H-,25,30)/p+1/t17-,18-/m0/s1.
What are the key properties of propyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate?
propyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[(2S)-1-(5-tert-butyl-3-carbamoyl-1,3,4-oxadiazol-3-ium-2-yl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 91069839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).