2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate

C18H28N4O6 — CID 59243770

IUPAC2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
SMILESCCC(=O)N(C)CCN(CCOC(=O)NCCN1C(=O)C=CC1=O)C(=O)CC
InChIInChI=1S/C18H28N4O6/c1-4-14(23)20(3)10-11-21(15(24)5-2)12-13-28-18(27)19-8-9-22-16(25)6-7-17(22)26/h6-7H,4-5,8-13H2,1-3H3,(H,19,27)
InChIKeyJLQUATPHONUWLX-UHFFFAOYSA-N
MW396.44 g/mol
LogP-0.26
Rot. Bonds11

About 2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate

2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate (PubChem CID 59243770) has the molecular formula C18H28N4O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Name2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
PubChem CID59243770
Molecular FormulaC18H28N4O6
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Name2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
SMILESCCC(=O)N(C)CCN(CCOC(=O)NCCN1C(=O)C=CC1=O)C(=O)CC
InChIInChI=1S/C18H28N4O6/c1-4-14(23)20(3)10-11-21(15(24)5-2)12-13-28-18(27)19-8-9-22-16(25)6-7-17(22)26/h6-7H,4-5,8-13H2,1-3H3,(H,19,27)
InChIKeyJLQUATPHONUWLX-UHFFFAOYSA-N
XLogP-0.26
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?
The IUPAC name of 2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate (CID 59243770) is 2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate.
What is the SMILES notation for 2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?
The canonical SMILES for 2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate is CCC(=O)N(C)CCN(CCOC(=O)NCCN1C(=O)C=CC1=O)C(=O)CC.
What is the InChIKey of 2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?
The InChIKey is JLQUATPHONUWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O6/c1-4-14(23)20(3)10-11-21(15(24)5-2)12-13-28-18(27)19-8-9-22-16(25)6-7-17(22)26/h6-7H,4-5,8-13H2,1-3H3,(H,19,27).
What are the key properties of 2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?
2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate has a molecular weight of 396.44 g/mol, XLogP of -0.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate is sourced from PubChem (CID 59243770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).