(2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile

C20H25N5O4 — CID 25265566

About (2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 25265566) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile
• PubChem CID: 25265566
• Molecular Formula: C20H25N5O4
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.19
• IUPAC Name: (2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile
• SMILES: N#C[C@@H]1CCCN1C(=O)CNCCN1CCN(Cc2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C20H25N5O4/c21-11-16-2-1-6-25(16)19(26)12-22-5-7-23-8-9-24(20(23)27)13-15-3-4-17-18(10-15)29-14-28-17/h3-4,10,16,22H,1-2,5-9,12-14H2/t16-/m0/s1
• InChIKey: JKWCTMWMIIJJTE-INIZCTEOSA-N
• XLogP: 0.76
• TPSA: 98.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile (CID 25265566) is (2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCCN1CCN(Cc2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of (2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile?

The InChIKey is JKWCTMWMIIJJTE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N5O4/c21-11-16-2-1-6-25(16)19(26)12-22-5-7-23-8-9-24(20(23)27)13-15-3-4-17-18(10-15)29-14-28-17/h3-4,10,16,22H,1-2,5-9,12-14H2/t16-/m0/s1.

What are the key properties of (2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile?

(2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 399.45 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 25265566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).