(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile

C32H34N6O4 — CID 25118077

About (2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 25118077) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is (2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile
• PubChem CID: 25118077
• Molecular Formula: C32H34N6O4
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.26
• IUPAC Name: (2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile
• SMILES: N#C[C@@H]1CCCN1C(=O)CN(CC(=O)N1CCC[C@H]1C#N)Cc1ccc(OCCc2coc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C32H34N6O4/c33-18-27-8-4-15-37(27)30(39)21-36(22-31(40)38-16-5-9-28(38)19-34)20-24-10-12-29(13-11-24)41-17-14-26-23-42-32(35-26)25-6-2-1-3-7-25/h1-3,6-7,10-13,23,27-28H,4-5,8-9,14-17,20-22H2/t27-,28-/m0/s1
• InChIKey: IVHXIGPRKUSKHG-NSOVKSMOSA-N
• XLogP: 3.79
• TPSA: 126.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 25118077) is (2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CN(CC(=O)N1CCC[C@H]1C#N)Cc1ccc(OCCc2coc(-c3ccccc3)n2)cc1.

What is the InChIKey of (2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The InChIKey is IVHXIGPRKUSKHG-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H34N6O4/c33-18-27-8-4-15-37(27)30(39)21-36(22-31(40)38-16-5-9-28(38)19-34)20-24-10-12-29(13-11-24)41-17-14-26-23-42-32(35-26)25-6-2-1-3-7-25/h1-3,6-7,10-13,23,27-28H,4-5,8-9,14-17,20-22H2/t27-,28-/m0/s1.

What are the key properties of (2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile?

(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 566.66 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 25118077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).