acetic acid;(2S)-1-[(2S)-2-amino-2-[2-methyl-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile

C30H44N6O5 — CID 91316556

About acetic acid;(2S)-1-[(2S)-2-amino-2-[2-methyl-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile

acetic acid;(2S)-1-[(2S)-2-amino-2-[2-methyl-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 91316556) has the molecular formula C30H44N6O5 and a molecular weight of 568.72 g/mol. Its IUPAC name is acetic acid;(2S)-1-[(2S)-2-amino-2-[2-methyl-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: acetic acid;(2S)-1-[(2S)-2-amino-2-[2-methyl-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile
• PubChem CID: 91316556
• Molecular Formula: C30H44N6O5
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.34
• IUPAC Name: acetic acid;(2S)-1-[(2S)-2-amino-2-[2-methyl-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile
• SMILES: CC(=O)O.Cc1cc(OCC[C@@H](C)C2CCN(c3nc(C(C)C)no3)CC2)ccc1[C@H](N)C(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C28H40N6O3.C2H4O2/c1-18(2)26-31-28(37-32-26)33-13-9-21(10-14-33)19(3)11-15-36-23-7-8-24(20(4)16-23)25(30)27(35)34-12-5-6-22(34)17-29;1-2(3)4/h7-8,16,18-19,21-22,25H,5-6,9-15,30H2,1-4H3;1H3,(H,3,4)/t19-,22+,25+;/m1./s1
• InChIKey: YJPLEEBNBVJNAO-CNRKIQCYSA-N
• XLogP: 4.43
• TPSA: 158.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of acetic acid;(2S)-1-[(2S)-2-amino-2-[2-methyl-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile (CID 91316556) is acetic acid;(2S)-1-[(2S)-2-amino-2-[2-methyl-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile.

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

The canonical SMILES for acetic acid;(2S)-1-[(2S)-2-amino-2-[2-methyl-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile is CC(=O)O.Cc1cc(OCC[C@@H](C)C2CCN(c3nc(C(C)C)no3)CC2)ccc1[C@H](N)C(=O)N1CCC[C@H]1C#N.

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

The InChIKey is YJPLEEBNBVJNAO-CNRKIQCYSA-N. The full InChI is InChI=1S/C28H40N6O3.C2H4O2/c1-18(2)26-31-28(37-32-26)33-13-9-21(10-14-33)19(3)11-15-36-23-7-8-24(20(4)16-23)25(30)27(35)34-12-5-6-22(34)17-29;1-2(3)4/h7-8,16,18-19,21-22,25H,5-6,9-15,30H2,1-4H3;1H3,(H,3,4)/t19-,22+,25+;/m1./s1.

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

acetic acid;(2S)-1-[(2S)-2-amino-2-[2-methyl-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 568.72 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-1-[(2S)-2-amino-2-[2-methyl-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 91316556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).