methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate

C31H30N4O5 — CID 68707743

IUPACmethyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2nnc([C@](C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C31H30N4O5/c1-30(2,3)40-29(37)33-31(4,18-20-11-7-6-8-12-20)28-35-34-26(39-28)23-15-22(16-24(17-23)27(36)38-5)25-14-10-9-13-21(25)19-32/h6-17H,18H2,1-5H3,(H,33,37)/t31-/m0/s1
InChIKeyVTDUGKRMFYFDMG-HKBQPEDESA-N
MW538.60 g/mol
LogP6.04
Rot. Bonds7

About methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate

methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 68707743) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID68707743
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Namemethyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2nnc([C@](C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C31H30N4O5/c1-30(2,3)40-29(37)33-31(4,18-20-11-7-6-8-12-20)28-35-34-26(39-28)23-15-22(16-24(17-23)27(36)38-5)25-14-10-9-13-21(25)19-32/h6-17H,18H2,1-5H3,(H,33,37)/t31-/m0/s1
InChIKeyVTDUGKRMFYFDMG-HKBQPEDESA-N
XLogP6.04
TPSA127.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate (CID 68707743) is methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate is COC(=O)c1cc(-c2nnc([C@](C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is VTDUGKRMFYFDMG-HKBQPEDESA-N. The full InChI is InChI=1S/C31H30N4O5/c1-30(2,3)40-29(37)33-31(4,18-20-11-7-6-8-12-20)28-35-34-26(39-28)23-15-22(16-24(17-23)27(36)38-5)25-14-10-9-13-21(25)19-32/h6-17H,18H2,1-5H3,(H,33,37)/t31-/m0/s1.
What are the key properties of methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 538.60 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 68707743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).