2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid

C23H37N5O9 — CID 161297029

IUPAC2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid
SMILESCC(C)OCNC(=O)CN1C(=O)C=CC1=O.CC(C)OCNC(=O)CN1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C13H23N3O5.C10H14N2O4/c1-10(2)21-9-14-11(17)8-15-3-5-16(6-4-15)12(18)7-13(19)20;1-7(2)16-6-11-8(13)5-12-9(14)3-4-10(12)15/h10H,3-9H2,1-2H3,(H,14,17)(H,19,20);3-4,7H,5-6H2,1-2H3,(H,11,13)
InChIKeyVHCKSTYWAHPAMQ-UHFFFAOYSA-N
MW527.58 g/mol
LogP-1.49
Rot. Bonds12

About 2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid

2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid (PubChem CID 161297029) has the molecular formula C23H37N5O9 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid
PubChem CID161297029
Molecular FormulaC23H37N5O9
Molecular Weight527.58 g/mol
Exact Mass527.26
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid
SMILESCC(C)OCNC(=O)CN1C(=O)C=CC1=O.CC(C)OCNC(=O)CN1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C13H23N3O5.C10H14N2O4/c1-10(2)21-9-14-11(17)8-15-3-5-16(6-4-15)12(18)7-13(19)20;1-7(2)16-6-11-8(13)5-12-9(14)3-4-10(12)15/h10H,3-9H2,1-2H3,(H,14,17)(H,19,20);3-4,7H,5-6H2,1-2H3,(H,11,13)
InChIKeyVHCKSTYWAHPAMQ-UHFFFAOYSA-N
XLogP-1.49
TPSA174.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-propan-2-yloxyacetyl)piperazin-1-yl]acetic acid
CID 112602025
N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane
CID 161295560
N-ethyl-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide
CID 86923511
N-cyclopropyl-2-[4-(3-propan-2-yloxypropanoyl)piperazin-1-yl]acetamide
CID 86929481
N-benzyl-2-[4-(2-methoxyacetyl)piperazin-1-yl]acetamide
CID 51329271
2-[4-(2-anilinoacetyl)piperazin-1-yl]-N-ethylacetamide;dihydrochloride
CID 119843992
2-[4-(2-acetamidoacetyl)piperazin-1-yl]acetic acid
CID 43521481
methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate
CID 21042085
N-ethyl-2-[4-[3-(ethylamino)butanoyl]piperazin-1-yl]acetamide
CID 62837069
2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 86879198
2-[4,7-bis(carboxymethyl)-10-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632166
1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione
CID 170127694

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid (CID 161297029) is 2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid is CC(C)OCNC(=O)CN1C(=O)C=CC1=O.CC(C)OCNC(=O)CN1CCN(C(=O)CC(=O)O)CC1.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is VHCKSTYWAHPAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5.C10H14N2O4/c1-10(2)21-9-14-11(17)8-15-3-5-16(6-4-15)12(18)7-13(19)20;1-7(2)16-6-11-8(13)5-12-9(14)3-4-10(12)15/h10H,3-9H2,1-2H3,(H,14,17)(H,19,20);3-4,7H,5-6H2,1-2H3,(H,11,13).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid?
2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 527.58 g/mol, XLogP of -1.49, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)-N-(propan-2-yloxymethyl)acetamide;3-oxo-3-[4-[2-oxo-2-(propan-2-yloxymethylamino)ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 161297029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).