[[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate

C17H21N3O7 — CID 87735328

IUPAC[[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate
SMILESCCCCCC(=O)ONC(=O)C(CN1C(=O)C=CC1=O)N1C(=O)CCC1=O
InChIInChI=1S/C17H21N3O7/c1-2-3-4-5-16(25)27-18-17(26)11(20-14(23)8-9-15(20)24)10-19-12(21)6-7-13(19)22/h6-7,11H,2-5,8-10H2,1H3,(H,18,26)
InChIKeyKQRFCQNHIUBJFU-UHFFFAOYSA-N
MW379.37 g/mol
LogP-0.42
Rot. Bonds8

About [[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate

[[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate (PubChem CID 87735328) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is [[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate.

Molecular Properties

Compound Name[[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate
PubChem CID87735328
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name[[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate
SMILESCCCCCC(=O)ONC(=O)C(CN1C(=O)C=CC1=O)N1C(=O)CCC1=O
InChIInChI=1S/C17H21N3O7/c1-2-3-4-5-16(25)27-18-17(26)11(20-14(23)8-9-15(20)24)10-19-12(21)6-7-13(19)22/h6-7,11H,2-5,8-10H2,1H3,(H,18,26)
InChIKeyKQRFCQNHIUBJFU-UHFFFAOYSA-N
XLogP-0.42
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate with MolForge

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Related Compounds

N-Succinimidyl 6-(3-Maleimidopropionamido) Hexanoate
CID 4170355
(2,5-Dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)hexanoate
CID 19391139
(2,5-Dioxopyrrolidin-1-yl) 7-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]heptanoate
CID 20779687
(2,5-Dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22603590
(2,5-Dioxopyrrolidin-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
CID 23082419
(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
CID 44548119
6-[N-(6-Maleimidocaproyl)]caproic acid nhs
CID 56650501
(2,5-Dioxopyrrolidin-1-yl) 6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
CID 75048092
(2,5-dioxopyrrolidin-1-yl) 6-[[(2R)-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]hexanoate
CID 87255867
[(4-Amino-4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)hexanoate
CID 87298428
(2,5-Dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)hexanoate
CID 87813793
(2,5-Dioxopyrrolidin-1-yl) 5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
CID 88121194

Frequently Asked Questions

What is the IUPAC name of [[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate?
The IUPAC name of [[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate (CID 87735328) is [[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate.
What is the SMILES notation for [[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate?
The canonical SMILES for [[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate is CCCCCC(=O)ONC(=O)C(CN1C(=O)C=CC1=O)N1C(=O)CCC1=O.
What is the InChIKey of [[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate?
The InChIKey is KQRFCQNHIUBJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-2-3-4-5-16(25)27-18-17(26)11(20-14(23)8-9-15(20)24)10-19-12(21)6-7-13(19)22/h6-7,11H,2-5,8-10H2,1H3,(H,18,26).
What are the key properties of [[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate?
[[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate has a molecular weight of 379.37 g/mol, XLogP of -0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2,5-dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate is sourced from PubChem (CID 87735328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).