[methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate

C18H25N3O7 — CID 130243168

IUPAC[methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
SMILESCN(OC(=O)CCCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)CCC=O
InChIInChI=1S/C18H25N3O7/c1-20(15(24)6-5-13-22)28-18(27)7-3-2-4-11-19-14(23)10-12-21-16(25)8-9-17(21)26/h8-9,13H,2-7,10-12H2,1H3,(H,19,23)
InChIKeyCFPWTBNLHBHUAA-UHFFFAOYSA-N
MW395.41 g/mol
LogP-0.13
Rot. Bonds12

About [methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate

[methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate (PubChem CID 130243168) has the molecular formula C18H25N3O7 and a molecular weight of 395.41 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
PubChem CID130243168
Molecular FormulaC18H25N3O7
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name[methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
SMILESCN(OC(=O)CCCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)CCC=O
InChIInChI=1S/C18H25N3O7/c1-20(15(24)6-5-13-22)28-18(27)7-3-2-4-11-19-14(23)10-12-21-16(25)8-9-17(21)26/h8-9,13H,2-7,10-12H2,1H3,(H,19,23)
InChIKeyCFPWTBNLHBHUAA-UHFFFAOYSA-N
XLogP-0.13
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate with MolForge

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Related Compounds

N-Succinimidyl 6-(3-Maleimidopropionamido) Hexanoate
CID 4170355
[(4-Amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 24763224
6-[N-(6-Maleimidocaproyl)]caproic acid nhs
CID 56650501
8-[3-(2,5-Dioxo-2,5-dihydropyrrol-1-yl)propionylamino]octanoic acid 2,5-dioxopyrrolidin-1-yl ester
CID 87218236
(3-Methyl-2,5-dioxopyrrolidin-1-yl) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
CID 88533863
LC-Smph
CID 88583227
(2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate
CID 89097905
(2,5-Dioxopyrrolidin-1-yl) 6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoate
CID 90047445
[3-(2,5-Dioxopyrrol-1-yl)propanoylamino] hexanoate
CID 118626542
[methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate
CID 137446019
(2,5-dioxopyrrolidin-1-yl) 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate
CID 138739507
(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
CID 139457947

Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
The IUPAC name of [methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate (CID 130243168) is [methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate is CN(OC(=O)CCCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)CCC=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
The InChIKey is CFPWTBNLHBHUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7/c1-20(15(24)6-5-13-22)28-18(27)7-3-2-4-11-19-14(23)10-12-21-16(25)8-9-17(21)26/h8-9,13H,2-7,10-12H2,1H3,(H,19,23).
What are the key properties of [methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
[methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate has a molecular weight of 395.41 g/mol, XLogP of -0.13, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate is sourced from PubChem (CID 130243168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).