1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide

C18H23BrN4O4 — CID 56534137

IUPAC1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)CNC(=O)CCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN4O4/c1-20-18(27)14-3-2-10-23(14)16(25)11-22-15(24)8-9-21-17(26)12-4-6-13(19)7-5-12/h4-7,14H,2-3,8-11H2,1H3,(H,20,27)(H,21,26)(H,22,24)
InChIKeySPHAYPXRNAJEHI-UHFFFAOYSA-N
MW439.31 g/mol
LogP0.42
Rot. Bonds7

About 1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide

1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56534137) has the molecular formula C18H23BrN4O4 and a molecular weight of 439.31 g/mol. Its IUPAC name is 1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56534137
Molecular FormulaC18H23BrN4O4
Molecular Weight439.31 g/mol
Exact Mass438.09
IUPAC Name1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)CNC(=O)CCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN4O4/c1-20-18(27)14-3-2-10-23(14)16(25)11-22-15(24)8-9-21-17(26)12-4-6-13(19)7-5-12/h4-7,14H,2-3,8-11H2,1H3,(H,20,27)(H,21,26)(H,22,24)
InChIKeySPHAYPXRNAJEHI-UHFFFAOYSA-N
XLogP0.42
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate
CID 95273963
1-(4-bromophenyl)-5-methyl-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazole-4-carboxamide
CID 56533931
1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 138042183
4-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 61411306
(2S)-1-(2-acetamidoacetyl)-N-methylpyrrolidine-2-carboxamide
CID 71346691
1-[2-[(3,4-dipropoxybenzoyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56544385
1-[2-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56544358
4-bromo-N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzamide
CID 51147871
1-[2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 119051827
N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide
CID 112809261
6-bromo-4-fluoro-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-indole-2-carboxamide
CID 86935325
4-bromo-N-[3-(2-cyclohexylethylamino)-3-oxopropyl]benzamide
CID 46400985

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide (CID 56534137) is 1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1C(=O)CNC(=O)CCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is SPHAYPXRNAJEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O4/c1-20-18(27)14-3-2-10-23(14)16(25)11-22-15(24)8-9-21-17(26)12-4-6-13(19)7-5-12/h4-7,14H,2-3,8-11H2,1H3,(H,20,27)(H,21,26)(H,22,24).
What are the key properties of 1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide?
1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 439.31 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56534137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).