tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate

C17H26N2O5 — CID 155322473

IUPACtert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate
SMILESCC1=CC(=O)N(CCNC(=O)CCCCC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H26N2O5/c1-12-11-14(21)19(16(12)23)10-9-18-13(20)7-5-6-8-15(22)24-17(2,3)4/h11H,5-10H2,1-4H3,(H,18,20)
InChIKeyZQHVUMBFLKZWSR-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.32
Rot. Bonds8

About tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate

tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate (PubChem CID 155322473) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate
PubChem CID155322473
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate
SMILESCC1=CC(=O)N(CCNC(=O)CCCCC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H26N2O5/c1-12-11-14(21)19(16(12)23)10-9-18-13(20)7-5-6-8-15(22)24-17(2,3)4/h11H,5-10H2,1-4H3,(H,18,20)
InChIKeyZQHVUMBFLKZWSR-UHFFFAOYSA-N
XLogP1.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 154932340
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
CID 139517006
tert-butyl 3-(hexanoylamino)propanoate
CID 23084068
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate
CID 146593247
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
CID 121333119
tert-butyl 5-(ethylamino)-5-oxopentanoate
CID 145414661
tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate
CID 129310317
tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312672
tert-butyl 14-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-14-oxotetradecanoate
CID 139593577
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate
CID 176986802
tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 108919110

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate?
The IUPAC name of tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate (CID 155322473) is tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate.
What is the SMILES notation for tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate?
The canonical SMILES for tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate is CC1=CC(=O)N(CCNC(=O)CCCCC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate?
The InChIKey is ZQHVUMBFLKZWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-12-11-14(21)19(16(12)23)10-9-18-13(20)7-5-6-8-15(22)24-17(2,3)4/h11H,5-10H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate?
tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate has a molecular weight of 338.40 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate is sourced from PubChem (CID 155322473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).