1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide

C18H22N4O6 — CID 138042183

IUPAC1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N4O6/c1-19-18(26)12-3-2-6-22(12)16(24)9-20-15(23)8-21-17(25)11-4-5-13-14(7-11)28-10-27-13/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,19,26)(H,20,23)(H,21,25)
InChIKeyKPZXEMPOBAJWMY-UHFFFAOYSA-N
MW390.40 g/mol
LogP-1.00
Rot. Bonds6

About 1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide

1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 138042183) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is 1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID138042183
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Name1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N4O6/c1-19-18(26)12-3-2-6-22(12)16(24)9-20-15(23)8-21-17(25)11-4-5-13-14(7-11)28-10-27-13/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,19,26)(H,20,23)(H,21,25)
InChIKeyKPZXEMPOBAJWMY-UHFFFAOYSA-N
XLogP-1.00
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate
CID 95273963
(2S)-1-[2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 95275456
1-[2-[(3,4-dipropoxybenzoyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56544385
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
N-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 138041836
1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56534137
1-[2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 119051827
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574146
(2S)-1-(2-acetamidoacetyl)-N-methylpyrrolidine-2-carboxamide
CID 71346691
1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 120513102
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 46791759
1-[2-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56544359

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide (CID 138042183) is 1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is KPZXEMPOBAJWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-19-18(26)12-3-2-6-22(12)16(24)9-20-15(23)8-21-17(25)11-4-5-13-14(7-11)28-10-27-13/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,19,26)(H,20,23)(H,21,25).
What are the key properties of 1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide?
1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 390.40 g/mol, XLogP of -1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 138042183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).