2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile

C34H32N4O2S — CID 70333340

About 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile (PubChem CID 70333340) has the molecular formula C34H32N4O2S and a molecular weight of 560.72 g/mol. Its IUPAC name is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile
• PubChem CID: 70333340
• Molecular Formula: C34H32N4O2S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.22
• IUPAC Name: 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile
• SMILES: CC#CC1CCCN1C(=O)c1cc(-c2ncc([C@](C)(N)Cc3ccccc3)o2)cc(-c2cccc(SC)c2C#N)c1
• InChI: InChI=1S/C34H32N4O2S/c1-4-10-27-13-9-16-38(27)33(39)26-18-24(28-14-8-15-30(41-3)29(28)21-35)17-25(19-26)32-37-22-31(40-32)34(2,36)20-23-11-6-5-7-12-23/h5-8,11-12,14-15,17-19,22,27H,9,13,16,20,36H2,1-3H3/t27?,34-/m1/s1
• InChIKey: YRJCHRSCEMZEGT-HLJBDYOOSA-N
• XLogP: 6.65
• TPSA: 96.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile?

The IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile (CID 70333340) is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile.

What is the SMILES notation for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile?

The canonical SMILES for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile is CC#CC1CCCN1C(=O)c1cc(-c2ncc([C@](C)(N)Cc3ccccc3)o2)cc(-c2cccc(SC)c2C#N)c1.

What is the InChIKey of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile?

The InChIKey is YRJCHRSCEMZEGT-HLJBDYOOSA-N. The full InChI is InChI=1S/C34H32N4O2S/c1-4-10-27-13-9-16-38(27)33(39)26-18-24(28-14-8-15-30(41-3)29(28)21-35)17-25(19-26)32-37-22-31(40-32)34(2,36)20-23-11-6-5-7-12-23/h5-8,11-12,14-15,17-19,22,27H,9,13,16,20,36H2,1-3H3/t27?,34-/m1/s1.

What are the key properties of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile?

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile has a molecular weight of 560.72 g/mol, XLogP of 6.65, 7 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-oxazol-2-yl]-5-(2-prop-1-ynylpyrrolidine-1-carbonyl)phenyl]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 70333340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).