3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide

C30H27N5O2 — CID 58990090

IUPAC3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide
SMILESCC#C[C@@H](C)NC(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C30H27N5O2/c1-4-10-20(2)33-27(36)24-15-23(26-14-9-8-13-22(26)19-31)16-25(17-24)28-34-35-29(37-28)30(3,32)18-21-11-6-5-7-12-21/h5-9,11-17,20H,18,32H2,1-3H3,(H,33,36)/t20-,30-/m1/s1
InChIKeyLQZHAMBRSJNSDG-PRAQEBQASA-N
MW489.58 g/mol
LogP4.83
Rot. Bonds7

About 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide (PubChem CID 58990090) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide.

Molecular Properties

Compound Name3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide
PubChem CID58990090
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC Name3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide
SMILESCC#C[C@@H](C)NC(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C30H27N5O2/c1-4-10-20(2)33-27(36)24-15-23(26-14-9-8-13-22(26)19-31)16-25(17-24)28-34-35-29(37-28)30(3,32)18-21-11-6-5-7-12-21/h5-9,11-17,20H,18,32H2,1-3H3,(H,33,36)/t20-,30-/m1/s1
InChIKeyLQZHAMBRSJNSDG-PRAQEBQASA-N
XLogP4.83
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyano-3-fluorophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide
CID 58990076
3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide
CID 70820007
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide
CID 11540154
3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 68707793
N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)phenyl]-N-methylmethanesulfonamide
CID 11720080
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-[(E)-prop-1-enyl]pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 58990098
2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile
CID 73024570
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 58990104
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
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
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)ethyl]-5-(1,3-oxazol-2-yl)benzamide
CID 58990165
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide?
The IUPAC name of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide (CID 58990090) is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide.
What is the SMILES notation for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide?
The canonical SMILES for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide is CC#C[C@@H](C)NC(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide?
The InChIKey is LQZHAMBRSJNSDG-PRAQEBQASA-N. The full InChI is InChI=1S/C30H27N5O2/c1-4-10-20(2)33-27(36)24-15-23(26-14-9-8-13-22(26)19-31)16-25(17-24)28-34-35-29(37-28)30(3,32)18-21-11-6-5-7-12-21/h5-9,11-17,20H,18,32H2,1-3H3,(H,33,36)/t20-,30-/m1/s1.
What are the key properties of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide?
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide has a molecular weight of 489.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide is sourced from PubChem (CID 58990090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).