3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide

C28H36BrN3O6 — CID 67138463

IUPAC3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(=O)O)c(OC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H35N3O6.BrH/c1-8-36-23-11-17-13-31(25(29)18(17)12-19(23)26(33)30-7)14-22(32)16-9-20(27(34)35)24(37-15(2)3)21(10-16)28(4,5)6;/h9-12,15,29H,8,13-14H2,1-7H3,(H,30,33)(H,34,35);1H/b29-25-;
InChIKeyALOWCIWZAHSCHF-PKPTZPFZSA-N
MW590.52 g/mol
LogP4.83
Rot. Bonds9

About 3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide

3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide (PubChem CID 67138463) has the molecular formula C28H36BrN3O6 and a molecular weight of 590.52 g/mol. Its IUPAC name is 3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide.

Molecular Properties

Compound Name3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide
PubChem CID67138463
Molecular FormulaC28H36BrN3O6
Molecular Weight590.52 g/mol
Exact Mass589.18
IUPAC Name3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(=O)O)c(OC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H35N3O6.BrH/c1-8-36-23-11-17-13-31(25(29)18(17)12-19(23)26(33)30-7)14-22(32)16-9-20(27(34)35)24(37-15(2)3)21(10-16)28(4,5)6;/h9-12,15,29H,8,13-14H2,1-7H3,(H,30,33)(H,34,35);1H/b29-25-;
InChIKeyALOWCIWZAHSCHF-PKPTZPFZSA-N
XLogP4.83
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.52
LogP ≤ 54.83
H-Bond Donors ≤ 53
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 3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide?
The IUPAC name of 3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide (CID 67138463) is 3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide.
What is the SMILES notation for 3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide?
The canonical SMILES for 3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide is Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(=O)O)c(OC(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide?
The InChIKey is ALOWCIWZAHSCHF-PKPTZPFZSA-N. The full InChI is InChI=1S/C28H35N3O6.BrH/c1-8-36-23-11-17-13-31(25(29)18(17)12-19(23)26(33)30-7)14-22(32)16-9-20(27(34)35)24(37-15(2)3)21(10-16)28(4,5)6;/h9-12,15,29H,8,13-14H2,1-7H3,(H,30,33)(H,34,35);1H/b29-25-;.
What are the key properties of 3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide?
3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide has a molecular weight of 590.52 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide is sourced from PubChem (CID 67138463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).