tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate

C23H27N5O6 — CID 167233354

IUPACtert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\c1ccccc1)NC(=O)NCCN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C23H27N5O6/c1-23(2,3)34-22(32)27-20(25-13-7-5-4-6-8-13)26-21(31)24-11-12-28-18(29)16-14-9-10-15(33-14)17(16)19(28)30/h4-10,14-17H,11-12H2,1-3H3,(H3,24,25,26,27,31,32)
InChIKeyLKPRZYNSKNBFOX-UHFFFAOYSA-N
MW469.50 g/mol
LogP1.44
Rot. Bonds4

About tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate

tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate (PubChem CID 167233354) has the molecular formula C23H27N5O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate
PubChem CID167233354
Molecular FormulaC23H27N5O6
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Nametert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\c1ccccc1)NC(=O)NCCN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C23H27N5O6/c1-23(2,3)34-22(32)27-20(25-13-7-5-4-6-8-13)26-21(31)24-11-12-28-18(29)16-14-9-10-15(33-14)17(16)19(28)30/h4-10,14-17H,11-12H2,1-3H3,(H3,24,25,26,27,31,32)
InChIKeyLKPRZYNSKNBFOX-UHFFFAOYSA-N
XLogP1.44
TPSA138.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate
CID 126719156
tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 102521405
tert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate
CID 101341777
tert-butyl N-[N'-(4-benzoylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844973
tert-butyl N-[2-[(1S,5R)-2,4-dioxo-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]carbamate
CID 167260928
tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844989
tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate
CID 166518407
tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175793779
tert-butyl N-[N'-[4-[(4-aminophenyl)carbamoylamino]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135926359
tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 6962812
tert-butyl N-[[(3aR,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 124720173
tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate
CID 172551409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate (CID 167233354) is tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N\c1ccccc1)NC(=O)NCCN1C(=O)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate?
The InChIKey is LKPRZYNSKNBFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O6/c1-23(2,3)34-22(32)27-20(25-13-7-5-4-6-8-13)26-21(31)24-11-12-28-18(29)16-14-9-10-15(33-14)17(16)19(28)30/h4-10,14-17H,11-12H2,1-3H3,(H3,24,25,26,27,31,32).
What are the key properties of tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate?
tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate has a molecular weight of 469.50 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate is sourced from PubChem (CID 167233354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).