2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane

C21H28N4O6 — CID 177242107

IUPAC2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane
SMILESCC(NC(=O)CNC(=O)CN1C(=O)C=CC1=O)C(=O)Nc1ccc(CO)cc1.CCC
InChIInChI=1S/C18H20N4O6.C3H8/c1-11(18(28)21-13-4-2-12(10-23)3-5-13)20-14(24)8-19-15(25)9-22-16(26)6-7-17(22)27;1-3-2/h2-7,11,23H,8-10H2,1H3,(H,19,25)(H,20,24)(H,21,28);3H2,1-2H3
InChIKeyBLPJOARUDPMTSL-UHFFFAOYSA-N
MW432.48 g/mol
LogP0.08
Rot. Bonds8

About 2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane

2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane (PubChem CID 177242107) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane.

Molecular Properties

Compound Name2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane
PubChem CID177242107
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane
SMILESCC(NC(=O)CNC(=O)CN1C(=O)C=CC1=O)C(=O)Nc1ccc(CO)cc1.CCC
InChIInChI=1S/C18H20N4O6.C3H8/c1-11(18(28)21-13-4-2-12(10-23)3-5-13)20-14(24)8-19-15(25)9-22-16(26)6-7-17(22)27;1-3-2/h2-7,11,23H,8-10H2,1H3,(H,19,25)(H,20,24)(H,21,28);3H2,1-2H3
InChIKeyBLPJOARUDPMTSL-UHFFFAOYSA-N
XLogP0.08
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
CID 155704657
(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 176883794
(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 176621814
prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 126513725
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
CID 167299308
N-[2-[[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide;molecular hydrogen;propane
CID 155714678
N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide
CID 166957884
N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166794332
methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate
CID 170292282
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methyl-N-[(2S)-1-oxo-1-(4-propylanilino)propan-2-yl]butanamide
CID 170261779
tert-butyl N-[2-[[1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 176555922
[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylbutanoate
CID 138640882

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane?
The IUPAC name of 2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane (CID 177242107) is 2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane.
What is the SMILES notation for 2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane?
The canonical SMILES for 2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane is CC(NC(=O)CNC(=O)CN1C(=O)C=CC1=O)C(=O)Nc1ccc(CO)cc1.CCC.
What is the InChIKey of 2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane?
The InChIKey is BLPJOARUDPMTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6.C3H8/c1-11(18(28)21-13-4-2-12(10-23)3-5-13)20-14(24)8-19-15(25)9-22-16(26)6-7-17(22)27;1-3-2/h2-7,11,23H,8-10H2,1H3,(H,19,25)(H,20,24)(H,21,28);3H2,1-2H3.
What are the key properties of 2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane?
2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane has a molecular weight of 432.48 g/mol, XLogP of 0.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane is sourced from PubChem (CID 177242107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).