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

C20H25N5O4 — CID 25265566

IUPAC(2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCN1CCN(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=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
InChIKeyJKWCTMWMIIJJTE-INIZCTEOSA-N
MW399.45 g/mol
LogP0.76
Rot. Bonds7

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 CID25265566
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name(2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCN1CCN(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=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
InChIKeyJKWCTMWMIIJJTE-INIZCTEOSA-N
XLogP0.76
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).