tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate

C25H28N4O6 — CID 108918357

IUPACtert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCC(C(=O)NCc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H28N4O6/c1-15(29-22(32)18-10-5-6-11-19(18)23(29)33)21(31)26-13-16-8-7-9-17(12-16)28-20(30)14-27-24(34)35-25(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,26,31)(H,27,34)(H,28,30)
InChIKeyNDBVAWVZAHQAOD-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.45
Rot. Bonds7

About tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108918357) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108918357
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Nametert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCC(C(=O)NCc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H28N4O6/c1-15(29-22(32)18-10-5-6-11-19(18)23(29)33)21(31)26-13-16-8-7-9-17(12-16)28-20(30)14-27-24(34)35-25(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,26,31)(H,27,34)(H,28,30)
InChIKeyNDBVAWVZAHQAOD-UHFFFAOYSA-N
XLogP2.45
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918374
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
tert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate
CID 108918397
tert-butyl N-[2-[3-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918569
tert-butyl N-[2-[3-[[(2,6-dimethoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918311
tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917963
(2R)-N-[(3-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2457939
tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918514
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[2-[[3-[(2-cyanoacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918277
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(3-ethylphenyl)propanamide
CID 7994568

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate (CID 108918357) is tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate is CC(C(=O)NCc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is NDBVAWVZAHQAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-15(29-22(32)18-10-5-6-11-19(18)23(29)33)21(31)26-13-16-8-7-9-17(12-16)28-20(30)14-27-24(34)35-25(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,26,31)(H,27,34)(H,28,30).
What are the key properties of tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 480.52 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).