propyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate

C24H32N4O5 — CID 173233813

IUPACpropyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate
SMILESCCCOC(=O)N1c2ccccc2C[C@H]1[C@](C(N)=O)(C(=O)c1nnc(C(C)(C)C)o1)C(C)C
InChIInChI=1S/C24H32N4O5/c1-7-12-32-22(31)28-16-11-9-8-10-15(16)13-17(28)24(14(2)3,20(25)30)18(29)19-26-27-21(33-19)23(4,5)6/h8-11,14,17H,7,12-13H2,1-6H3,(H2,25,30)/t17-,24-/m0/s1
InChIKeyWBHQSZBCIUXMIW-XDHUDOTRSA-N
MW456.54 g/mol
LogP3.66
Rot. Bonds7

About propyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate

propyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate (PubChem CID 173233813) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is propyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namepropyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate
PubChem CID173233813
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Namepropyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate
SMILESCCCOC(=O)N1c2ccccc2C[C@H]1[C@](C(N)=O)(C(=O)c1nnc(C(C)(C)C)o1)C(C)C
InChIInChI=1S/C24H32N4O5/c1-7-12-32-22(31)28-16-11-9-8-10-15(16)13-17(28)24(14(2)3,20(25)30)18(29)19-26-27-21(33-19)23(4,5)6/h8-11,14,17H,7,12-13H2,1-6H3,(H2,25,30)/t17-,24-/m0/s1
InChIKeyWBHQSZBCIUXMIW-XDHUDOTRSA-N
XLogP3.66
TPSA128.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze propyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

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
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
CID 139483469
benzyl 2-[cyano(trimethylsilyloxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 71064221
2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate
CID 43217740
[6-(butan-2-ylamino)pyridazin-3-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109111518
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
(2S)-1-[1-methoxypropan-2-yl(methyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61452466
[(2S)-1-[(2S)-2-[[(2S)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]-2,3-dihydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 10720413
2-methyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one;sulfane
CID 160861486
2-methylpropyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3-dihydroindole-1-carboxylate
CID 19761425
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of propyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate (CID 173233813) is propyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for propyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for propyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate is CCCOC(=O)N1c2ccccc2C[C@H]1[C@](C(N)=O)(C(=O)c1nnc(C(C)(C)C)o1)C(C)C.
What is the InChIKey of propyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is WBHQSZBCIUXMIW-XDHUDOTRSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-7-12-32-22(31)28-16-11-9-8-10-15(16)13-17(28)24(14(2)3,20(25)30)18(29)19-26-27-21(33-19)23(4,5)6/h8-11,14,17H,7,12-13H2,1-6H3,(H2,25,30)/t17-,24-/m0/s1.
What are the key properties of propyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate?
propyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[(2S)-1-amino-2-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-3-methyl-1-oxobutan-2-yl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 173233813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).