tert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate

C17H27N3O5 — CID 139270862

IUPACtert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H27N3O5/c1-17(2,3)25-16(24)19-11-10-18-13(21)7-5-4-6-12-20-14(22)8-9-15(20)23/h8-9H,4-7,10-12H2,1-3H3,(H,18,21)(H,19,24)
InChIKeyUDQAHBMEKGVAEZ-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.11
Rot. Bonds9

About tert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate

tert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate (PubChem CID 139270862) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate
PubChem CID139270862
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Nametert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H27N3O5/c1-17(2,3)25-16(24)19-11-10-18-13(21)7-5-4-6-12-20-14(22)8-9-15(20)23/h8-9H,4-7,10-12H2,1-3H3,(H,18,21)(H,19,24)
InChIKeyUDQAHBMEKGVAEZ-UHFFFAOYSA-N
XLogP1.11
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate (CID 139270862) is tert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate?
The InChIKey is UDQAHBMEKGVAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-17(2,3)25-16(24)19-11-10-18-13(21)7-5-4-6-12-20-14(22)8-9-15(20)23/h8-9H,4-7,10-12H2,1-3H3,(H,18,21)(H,19,24).
What are the key properties of tert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate?
tert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate has a molecular weight of 353.42 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]carbamate is sourced from PubChem (CID 139270862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).