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

C26H30N4O6 — CID 108920858

IUPACtert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1CNC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H30N4O6/c1-26(2,3)36-25(35)27-14-12-22(32)29-20-11-7-4-8-17(20)16-28-21(31)13-15-30-23(33)18-9-5-6-10-19(18)24(30)34/h4-11H,12-16H2,1-3H3,(H,27,35)(H,28,31)(H,29,32)
InChIKeyNFRWKDKRMXXYPE-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.84
Rot. Bonds9

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

tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108920858) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
PubChem CID108920858
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Nametert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1CNC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H30N4O6/c1-26(2,3)36-25(35)27-14-12-22(32)29-20-11-7-4-8-17(20)16-28-21(31)13-15-30-23(33)18-9-5-6-10-19(18)24(30)34/h4-11H,12-16H2,1-3H3,(H,27,35)(H,28,31)(H,29,32)
InChIKeyNFRWKDKRMXXYPE-UHFFFAOYSA-N
XLogP2.84
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920274
tert-butyl N-[3-[4-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920470
tert-butyl N-[2-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917974
tert-butyl N-[3-[[2-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920847
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921049
tert-butyl N-[3-oxo-3-[2-[(3-phenoxypropanoylamino)methyl]anilino]propyl]carbamate
CID 108920928
tert-butyl N-[3-[[2-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921057
tert-butyl N-[3-oxo-3-[[2-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920927
tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate
CID 108920770
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108923539
tert-butyl N-[3-[2-[(2-methylprop-2-enoylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108921120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate (CID 108920858) is tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1CNC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is NFRWKDKRMXXYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-26(2,3)36-25(35)27-14-12-22(32)29-20-11-7-4-8-17(20)16-28-21(31)13-15-30-23(33)18-9-5-6-10-19(18)24(30)34/h4-11H,12-16H2,1-3H3,(H,27,35)(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 494.55 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).