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

C33H31N5O2 — CID 11656644

IUPAC2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-but-1-ynylpyrrolidine-1-carbonyl]phenyl]benzonitrile
SMILESCCC#C[C@H]1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C33H31N5O2/c1-3-4-14-28-15-10-17-38(28)31(39)27-19-25(29-16-9-8-13-24(29)22-34)18-26(20-27)30-36-37-32(40-30)33(2,35)21-23-11-6-5-7-12-23/h5-9,11-13,16,18-20,28H,3,10,15,17,21,35H2,1-2H3/t28-,33+/m0/s1
InChIKeyRTDARUYZFKQLGG-QPQHGXMVSA-N
MW529.64 g/mol
LogP5.71
Rot. Bonds6

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

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-but-1-ynylpyrrolidine-1-carbonyl]phenyl]benzonitrile (PubChem CID 11656644) has the molecular formula C33H31N5O2 and a molecular weight of 529.64 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-but-1-ynylpyrrolidine-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-but-1-ynylpyrrolidine-1-carbonyl]phenyl]benzonitrile
PubChem CID11656644
Molecular FormulaC33H31N5O2
Molecular Weight529.64 g/mol
Exact Mass529.25
IUPAC Name2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-but-1-ynylpyrrolidine-1-carbonyl]phenyl]benzonitrile
SMILESCCC#C[C@H]1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C33H31N5O2/c1-3-4-14-28-15-10-17-38(28)31(39)27-19-25(29-16-9-8-13-24(29)22-34)18-26(20-27)30-36-37-32(40-30)33(2,35)21-23-11-6-5-7-12-23/h5-9,11-13,16,18-20,28H,3,10,15,17,21,35H2,1-2H3/t28-,33+/m0/s1
InChIKeyRTDARUYZFKQLGG-QPQHGXMVSA-N
XLogP5.71
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-but-1-ynylpyrrolidine-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-but-1-ynylpyrrolidine-1-carbonyl]phenyl]benzonitrile (CID 11656644) is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-but-1-ynylpyrrolidine-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-but-1-ynylpyrrolidine-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-but-1-ynylpyrrolidine-1-carbonyl]phenyl]benzonitrile is CCC#C[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-but-1-ynylpyrrolidine-1-carbonyl]phenyl]benzonitrile?
The InChIKey is RTDARUYZFKQLGG-QPQHGXMVSA-N. The full InChI is InChI=1S/C33H31N5O2/c1-3-4-14-28-15-10-17-38(28)31(39)27-19-25(29-16-9-8-13-24(29)22-34)18-26(20-27)30-36-37-32(40-30)33(2,35)21-23-11-6-5-7-12-23/h5-9,11-13,16,18-20,28H,3,10,15,17,21,35H2,1-2H3/t28-,33+/m0/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-but-1-ynylpyrrolidine-1-carbonyl]phenyl]benzonitrile?
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-but-1-ynylpyrrolidine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 529.64 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-but-1-ynylpyrrolidine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 11656644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).