2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile

C31H31N5O3 — CID 11591712

IUPAC2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
SMILESCOC[C@H]1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C31H31N5O3/c1-31(33,18-21-9-4-3-5-10-21)30-35-34-28(39-30)24-15-23(27-13-7-6-11-22(27)19-32)16-25(17-24)29(37)36-14-8-12-26(36)20-38-2/h3-7,9-11,13,15-17,26H,8,12,14,18,20,33H2,1-2H3/t26-,31-/m1/s1
InChIKeyMOFBOKRFQTUCFQ-MXBOTTGLSA-N
MW521.62 g/mol
LogP4.94
Rot. Bonds8

About 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile (PubChem CID 11591712) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
PubChem CID11591712
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
SMILESCOC[C@H]1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C31H31N5O3/c1-31(33,18-21-9-4-3-5-10-21)30-35-34-28(39-30)24-15-23(27-13-7-6-11-22(27)19-32)16-25(17-24)29(37)36-14-8-12-26(36)20-38-2/h3-7,9-11,13,15-17,26H,8,12,14,18,20,33H2,1-2H3/t26-,31-/m1/s1
InChIKeyMOFBOKRFQTUCFQ-MXBOTTGLSA-N
XLogP4.94
TPSA118.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
The IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile (CID 11591712) is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile is COC[C@H]1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
The InChIKey is MOFBOKRFQTUCFQ-MXBOTTGLSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-31(33,18-21-9-4-3-5-10-21)30-35-34-28(39-30)24-15-23(27-13-7-6-11-22(27)19-32)16-25(17-24)29(37)36-14-8-12-26(36)20-38-2/h3-7,9-11,13,15-17,26H,8,12,14,18,20,33H2,1-2H3/t26-,31-/m1/s1.
What are the key properties of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 521.62 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 11591712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).