(2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile

C28H40N6O3 — CID 25221566

About (2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 25221566) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 25221566
• Molecular Formula: C28H40N6O3
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.32
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile
• SMILES: CC(C)c1noc(N2CCC([C@H](C)CCOc3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)cc3)CC2)n1
• InChI: InChI=1S/C28H40N6O3/c1-19(2)26-31-28(37-32-26)33-14-10-22(11-15-33)20(3)12-16-36-24-8-6-21(7-9-24)17-25(30)27(35)34-13-4-5-23(34)18-29/h6-9,19-20,22-23,25H,4-5,10-17,30H2,1-3H3/t20-,23+,25+/m1/s1
• InChIKey: VCPNZKJRNBARFK-PBXXJUDPSA-N
• XLogP: 3.90
• TPSA: 121.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile (CID 25221566) is (2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile is CC(C)c1noc(N2CCC([C@H](C)CCOc3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)cc3)CC2)n1.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile?

The InChIKey is VCPNZKJRNBARFK-PBXXJUDPSA-N. The full InChI is InChI=1S/C28H40N6O3/c1-19(2)26-31-28(37-32-26)33-14-10-22(11-15-33)20(3)12-16-36-24-8-6-21(7-9-24)17-25(30)27(35)34-13-4-5-23(34)18-29/h6-9,19-20,22-23,25H,4-5,10-17,30H2,1-3H3/t20-,23+,25+/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile?

(2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 508.67 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 25221566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).