5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide

C34H44BrN5O6 — CID 67137522

IUPAC5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(C#N)C2)c(OCCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C34H43N5O6.BrH/c1-6-44-29-15-23-19-39(32(36)24(23)16-25(29)33(43)37-5)20-28(40)22-13-26(34(2,3)4)31(45-12-8-7-9-30(41)42)27(14-22)38-11-10-21(17-35)18-38;/h13-16,21,36H,6-12,18-20H2,1-5H3,(H,37,43)(H,41,42);1H/b36-32-;
InChIKeyVUOCUXOFKTZAEY-UNVOKOJBSA-N
MW698.66 g/mol
LogP5.33
Rot. Bonds13

About 5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide

5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide (PubChem CID 67137522) has the molecular formula C34H44BrN5O6 and a molecular weight of 698.66 g/mol. Its IUPAC name is 5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide.

Molecular Properties

Compound Name5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide
PubChem CID67137522
Molecular FormulaC34H44BrN5O6
Molecular Weight698.66 g/mol
Exact Mass697.25
IUPAC Name5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(C#N)C2)c(OCCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C34H43N5O6.BrH/c1-6-44-29-15-23-19-39(32(36)24(23)16-25(29)33(43)37-5)20-28(40)22-13-26(34(2,3)4)31(45-12-8-7-9-30(41)42)27(14-22)38-11-10-21(17-35)18-38;/h13-16,21,36H,6-12,18-20H2,1-5H3,(H,37,43)(H,41,42);1H/b36-32-;
InChIKeyVUOCUXOFKTZAEY-UNVOKOJBSA-N
XLogP5.33
TPSA156.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.66
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?
The IUPAC name of 5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide (CID 67137522) is 5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide.
What is the SMILES notation for 5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?
The canonical SMILES for 5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide is Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(C#N)C2)c(OCCCCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?
The InChIKey is VUOCUXOFKTZAEY-UNVOKOJBSA-N. The full InChI is InChI=1S/C34H43N5O6.BrH/c1-6-44-29-15-23-19-39(32(36)24(23)16-25(29)33(43)37-5)20-28(40)22-13-26(34(2,3)4)31(45-12-8-7-9-30(41)42)27(14-22)38-11-10-21(17-35)18-38;/h13-16,21,36H,6-12,18-20H2,1-5H3,(H,37,43)(H,41,42);1H/b36-32-;.
What are the key properties of 5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?
5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide has a molecular weight of 698.66 g/mol, XLogP of 5.33, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-6-(3-cyanopyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide is sourced from PubChem (CID 67137522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).