tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate

C22H29N3O5 — CID 140783484

IUPACtert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C22H29N3O5/c1-22(2,3)30-21(29)24-17-10-8-16(9-11-17)15-23-18(26)7-5-4-6-14-25-19(27)12-13-20(25)28/h8-13H,4-7,14-15H2,1-3H3,(H,23,26)(H,24,29)
InChIKeyBCJXWCGNMPLGCQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.14
Rot. Bonds9

About tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate

tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate (PubChem CID 140783484) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate
PubChem CID140783484
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Nametert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C22H29N3O5/c1-22(2,3)30-21(29)24-17-10-8-16(9-11-17)15-23-18(26)7-5-4-6-14-25-19(27)12-13-20(25)28/h8-13H,4-7,14-15H2,1-3H3,(H,23,26)(H,24,29)
InChIKeyBCJXWCGNMPLGCQ-UHFFFAOYSA-N
XLogP3.14
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.14
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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Related Compounds

tert-butyl N-[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 140783462
N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 118577605
tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
CID 46915206
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 154932340
tert-butyl N-[3-[4-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920470
tert-butyl N-[2-[4-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917582
6-(2,5-dioxopyrrol-1-yl)-N-[[4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]phenyl]methyl]hexanamide
CID 155418149
tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
CID 108920722
tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724
tert-butyl N-[3-[[4-(3-methylbut-2-enoylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920726
N-(4-acetylphenyl)-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 144604040

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate (CID 140783484) is tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate?
The InChIKey is BCJXWCGNMPLGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-22(2,3)30-21(29)24-17-10-8-16(9-11-17)15-23-18(26)7-5-4-6-14-25-19(27)12-13-20(25)28/h8-13H,4-7,14-15H2,1-3H3,(H,23,26)(H,24,29).
What are the key properties of tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate?
tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate has a molecular weight of 415.49 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate is sourced from PubChem (CID 140783484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).