tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate

C27H30N4O6 — CID 170177170

IUPACtert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)c1ccccc1
InChIInChI=1S/C27H30N4O6/c1-27(2,3)37-26(36)30-22(16-8-5-4-6-9-16)24(34)28-14-17-10-7-11-18-15-31(25(35)21(17)18)19-12-13-20(32)29-23(19)33/h4-11,19,22H,12-15H2,1-3H3,(H,28,34)(H,30,36)(H,29,32,33)/t19?,22-/m0/s1
InChIKeyGEAPXNJXSPVMMX-BPARTEKVSA-N
MW506.56 g/mol
LogP2.33
Rot. Bonds6

About tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 170177170) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate
PubChem CID170177170
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Nametert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)c1ccccc1
InChIInChI=1S/C27H30N4O6/c1-27(2,3)37-26(36)30-22(16-8-5-4-6-9-16)24(34)28-14-17-10-7-11-18-15-31(25(35)21(17)18)19-12-13-20(32)29-23(19)33/h4-11,19,22H,12-15H2,1-3H3,(H,28,34)(H,30,36)(H,29,32,33)/t19?,22-/m0/s1
InChIKeyGEAPXNJXSPVMMX-BPARTEKVSA-N
XLogP2.33
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate
CID 170177193
tert-butyl N-[(1S)-1-(2-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate
CID 170177030
3-[4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735021
3-[4-[[[3-(methoxymethyl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736092
3-[4-[[(2-amino-2-methylbutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739062
3-[4-[[[(3S,5S)-5-hydroxypiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718107
3-[4-[[(8-amino-8-methylnonyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724734
3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734187
3-[4-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722494
3-[4-[[(4-methylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727852
3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728549
3-[4-[(3-azabicyclo[3.2.1]octan-8-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723290

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate (CID 170177170) is tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is GEAPXNJXSPVMMX-BPARTEKVSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-27(2,3)37-26(36)30-22(16-8-5-4-6-9-16)24(34)28-14-17-10-7-11-18-15-31(25(35)21(17)18)19-12-13-20(32)29-23(19)33/h4-11,19,22H,12-15H2,1-3H3,(H,28,34)(H,30,36)(H,29,32,33)/t19?,22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 506.56 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 170177170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).