[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate

C27H34N4O5 — CID 67139590

IUPAC[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OC(=O)N(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C27H34N4O5/c1-8-35-23-12-17-14-31(24(28)18(17)13-19(23)25(33)29-5)15-21(32)16-9-10-22(36-26(34)30(6)7)20(11-16)27(2,3)4/h9-13,28H,8,14-15H2,1-7H3,(H,29,33)/b28-24-
InChIKeyLTZUXWPTAJSBRQ-COOPMVRXSA-N
MW494.59 g/mol
LogP3.83
Rot. Bonds7

About [2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate

[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate (PubChem CID 67139590) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is [2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate
PubChem CID67139590
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OC(=O)N(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C27H34N4O5/c1-8-35-23-12-17-14-31(24(28)18(17)13-19(23)25(33)29-5)15-21(32)16-9-10-22(36-26(34)30(6)7)20(11-16)27(2,3)4/h9-13,28H,8,14-15H2,1-7H3,(H,29,33)/b28-24-
InChIKeyLTZUXWPTAJSBRQ-COOPMVRXSA-N
XLogP3.83
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate (CID 67139590) is [2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OC(=O)N(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is LTZUXWPTAJSBRQ-COOPMVRXSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-8-35-23-12-17-14-31(24(28)18(17)13-19(23)25(33)29-5)15-21(32)16-9-10-22(36-26(34)30(6)7)20(11-16)27(2,3)4/h9-13,28H,8,14-15H2,1-7H3,(H,29,33)/b28-24-.
What are the key properties of [2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate?
[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 494.59 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 67139590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).