2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile

C35H36N6O2 — CID 58990111

IUPAC2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile
SMILESCC#CC1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2cccc(NC(C)C)c2C#N)c1
InChIInChI=1S/C35H36N6O2/c1-5-11-28-14-10-17-41(28)33(42)27-19-25(29-15-9-16-31(30(29)22-36)38-23(2)3)18-26(20-27)32-39-40-34(43-32)35(4,37)21-24-12-7-6-8-13-24/h6-9,12-13,15-16,18-20,23,28,38H,10,14,17,21,37H2,1-4H3/t28?,35-/m1/s1
InChIKeyAPFBLSRETDPQAT-LJDFVPJLSA-N
MW572.71 g/mol
LogP6.14
Rot. Bonds8

About 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile (PubChem CID 58990111) has the molecular formula C35H36N6O2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile
PubChem CID58990111
Molecular FormulaC35H36N6O2
Molecular Weight572.71 g/mol
Exact Mass572.29
IUPAC Name2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile
SMILESCC#CC1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2cccc(NC(C)C)c2C#N)c1
InChIInChI=1S/C35H36N6O2/c1-5-11-28-14-10-17-41(28)33(42)27-19-25(29-15-9-16-31(30(29)22-36)38-23(2)3)18-26(20-27)32-39-40-34(43-32)35(4,37)21-24-12-7-6-8-13-24/h6-9,12-13,15-16,18-20,23,28,38H,10,14,17,21,37H2,1-4H3/t28?,35-/m1/s1
InChIKeyAPFBLSRETDPQAT-LJDFVPJLSA-N
XLogP6.14
TPSA121.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile?
The IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile (CID 58990111) is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile?
The canonical SMILES for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile is CC#CC1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2cccc(NC(C)C)c2C#N)c1.
What is the InChIKey of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile?
The InChIKey is APFBLSRETDPQAT-LJDFVPJLSA-N. The full InChI is InChI=1S/C35H36N6O2/c1-5-11-28-14-10-17-41(28)33(42)27-19-25(29-15-9-16-31(30(29)22-36)38-23(2)3)18-26(20-27)32-39-40-34(43-32)35(4,37)21-24-12-7-6-8-13-24/h6-9,12-13,15-16,18-20,23,28,38H,10,14,17,21,37H2,1-4H3/t28?,35-/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-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile?
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile has a molecular weight of 572.71 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 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-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-(propan-2-ylamino)benzonitrile is sourced from PubChem (CID 58990111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).