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

C25H28N4O6 — CID 108918374

IUPACtert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1cccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C25H28N4O6/c1-25(2,3)35-24(34)27-15-21(31)26-14-16-7-6-8-17(13-16)28-20(30)11-12-29-22(32)18-9-4-5-10-19(18)23(29)33/h4-10,13H,11-12,14-15H2,1-3H3,(H,26,31)(H,27,34)(H,28,30)
InChIKeyIYJCDMLXMYRPPU-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.45
Rot. Bonds8

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

tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 108918374) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID108918374
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Nametert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1cccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C25H28N4O6/c1-25(2,3)35-24(34)27-15-21(31)26-14-16-7-6-8-17(13-16)28-20(30)11-12-29-22(32)18-9-4-5-10-19(18)23(29)33/h4-10,13H,11-12,14-15H2,1-3H3,(H,26,31)(H,27,34)(H,28,30)
InChIKeyIYJCDMLXMYRPPU-UHFFFAOYSA-N
XLogP2.45
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
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'}

Analyze tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate 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-[2-[4-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917582
tert-butyl N-[3-[4-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920470
tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918357
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918576
tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918514
tert-butyl N-[2-[[3-[(2-cyanoacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918277
tert-butyl N-[3-[3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921346
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
tert-butyl N-[2-[[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918556
tert-butyl N-[3-[3-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921236
tert-butyl N-[2-[3-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate (CID 108918374) is tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCc1cccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is IYJCDMLXMYRPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-25(2,3)35-24(34)27-15-21(31)26-14-16-7-6-8-17(13-16)28-20(30)11-12-29-22(32)18-9-4-5-10-19(18)23(29)33/h4-10,13H,11-12,14-15H2,1-3H3,(H,26,31)(H,27,34)(H,28,30).
What are the key properties of tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 480.52 g/mol, XLogP of 2.45, 8 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-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).