tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate

C26H42N4O6 — CID 123856873

IUPACtert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)CCCCCNC(=O)CCCCCN2C(=O)C=CC2=O)C1
InChIInChI=1S/C26H42N4O6/c1-26(2,3)36-25(35)29-17-14-20(19-29)18-28-22(32)11-6-4-8-15-27-21(31)10-7-5-9-16-30-23(33)12-13-24(30)34/h12-13,20H,4-11,14-19H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyWRGMKIJRLOFRTI-UHFFFAOYSA-N
MW506.64 g/mol
LogP2.52
Rot. Bonds14

About tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 123856873) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID123856873
Molecular FormulaC26H42N4O6
Molecular Weight506.64 g/mol
Exact Mass506.31
IUPAC Nametert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)CCCCCNC(=O)CCCCCN2C(=O)C=CC2=O)C1
InChIInChI=1S/C26H42N4O6/c1-26(2,3)36-25(35)29-17-14-20(19-29)18-28-22(32)11-6-4-8-15-27-21(31)10-7-5-9-16-30-23(33)12-13-24(30)34/h12-13,20H,4-11,14-19H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyWRGMKIJRLOFRTI-UHFFFAOYSA-N
XLogP2.52
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
CID 118287880
6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide
CID 121327411
tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
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tert-butyl (3R)-3-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96551831
tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 154932340
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178
6-(2,5-dioxopyrrol-1-yl)-N-[[(3S)-pyrrolidin-3-yl]methyl]hexanamide
CID 90065514
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 170984745
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide
CID 176889453
tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate
CID 86788412
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate (CID 123856873) is tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)CCCCCNC(=O)CCCCCN2C(=O)C=CC2=O)C1.
What is the InChIKey of tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is WRGMKIJRLOFRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O6/c1-26(2,3)36-25(35)29-17-14-20(19-29)18-28-22(32)11-6-4-8-15-27-21(31)10-7-5-9-16-30-23(33)12-13-24(30)34/h12-13,20H,4-11,14-19H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 506.64 g/mol, XLogP of 2.52, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123856873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).