tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate

C31H47N5O5 — CID 140681250

IUPACtert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate
SMILESCCCCCCCCc1ccc(-c2nc([C@@H]3CCCN3/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)no2)cc1
InChIInChI=1S/C31H47N5O5/c1-8-9-10-11-12-13-15-22-17-19-23(20-18-22)26-32-25(35-41-26)24-16-14-21-36(24)27(33-28(37)39-30(2,3)4)34-29(38)40-31(5,6)7/h17-20,24H,8-16,21H2,1-7H3,(H,33,34,37,38)/t24-/m0/s1
InChIKeyZINGHVCDOQMOAD-DEOSSOPVSA-N
MW569.75 g/mol
LogP7.59
Rot. Bonds9

About tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate

tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate (PubChem CID 140681250) has the molecular formula C31H47N5O5 and a molecular weight of 569.75 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate
PubChem CID140681250
Molecular FormulaC31H47N5O5
Molecular Weight569.75 g/mol
Exact Mass569.36
IUPAC Nametert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate
SMILESCCCCCCCCc1ccc(-c2nc([C@@H]3CCCN3/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)no2)cc1
InChIInChI=1S/C31H47N5O5/c1-8-9-10-11-12-13-15-22-17-19-23(20-18-22)26-32-25(35-41-26)24-16-14-21-36(24)27(33-28(37)39-30(2,3)4)34-29(38)40-31(5,6)7/h17-20,24H,8-16,21H2,1-7H3,(H,33,34,37,38)/t24-/m0/s1
InChIKeyZINGHVCDOQMOAD-DEOSSOPVSA-N
XLogP7.59
TPSA119.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate (CID 140681250) is tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate is CCCCCCCCc1ccc(-c2nc([C@@H]3CCCN3/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)no2)cc1.
What is the InChIKey of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate?
The InChIKey is ZINGHVCDOQMOAD-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H47N5O5/c1-8-9-10-11-12-13-15-22-17-19-23(20-18-22)26-32-25(35-41-26)24-16-14-21-36(24)27(33-28(37)39-30(2,3)4)34-29(38)40-31(5,6)7/h17-20,24H,8-16,21H2,1-7H3,(H,33,34,37,38)/t24-/m0/s1.
What are the key properties of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate?
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate has a molecular weight of 569.75 g/mol, XLogP of 7.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 140681250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).