tert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate

C26H30N4O6 — CID 108917559

IUPACtert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)N1C(=O)c2ccc(C(=O)Nc3ccc(CNC(=O)CNC(=O)OC(C)(C)C)cc3)cc2C1=O
InChIInChI=1S/C26H30N4O6/c1-15(2)30-23(33)19-11-8-17(12-20(19)24(30)34)22(32)29-18-9-6-16(7-10-18)13-27-21(31)14-28-25(35)36-26(3,4)5/h6-12,15H,13-14H2,1-5H3,(H,27,31)(H,28,35)(H,29,32)
InChIKeyATLWLSVYZAXIIH-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.08
Rot. Bonds7

About tert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 108917559) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID108917559
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Nametert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)N1C(=O)c2ccc(C(=O)Nc3ccc(CNC(=O)CNC(=O)OC(C)(C)C)cc3)cc2C1=O
InChIInChI=1S/C26H30N4O6/c1-15(2)30-23(33)19-11-8-17(12-20(19)24(30)34)22(32)29-18-9-6-16(7-10-18)13-27-21(31)14-28-25(35)36-26(3,4)5/h6-12,15H,13-14H2,1-5H3,(H,27,31)(H,28,35)(H,29,32)
InChIKeyATLWLSVYZAXIIH-UHFFFAOYSA-N
XLogP3.08
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.08
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-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917493
tert-butyl N-[2-oxo-2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]ethyl]carbamate
CID 108917509
tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate
CID 108916927
tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917737
tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919833
1,3-dioxo-2-propan-2-yl-N-[4-[(pyridine-3-carbonylamino)methyl]phenyl]isoindole-5-carboxamide
CID 108925509
tert-butyl N-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916710
tert-butyl N-[2-[4-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917582
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[2-[[4-(methylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 142045307
tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917580
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate (CID 108917559) is tert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate is CC(C)N1C(=O)c2ccc(C(=O)Nc3ccc(CNC(=O)CNC(=O)OC(C)(C)C)cc3)cc2C1=O.
What is the InChIKey of tert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is ATLWLSVYZAXIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-15(2)30-23(33)19-11-8-17(12-20(19)24(30)34)22(32)29-18-9-6-16(7-10-18)13-27-21(31)14-28-25(35)36-26(3,4)5/h6-12,15H,13-14H2,1-5H3,(H,27,31)(H,28,35)(H,29,32).
What are the key properties of tert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 494.55 g/mol, XLogP of 3.08, 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-[[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).