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

C29H35BrN4O6 — CID 67136949

IUPAC5-[2-(2-cyanopropan-2-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)c1ccc(OCCCCC(=O)O)c(C(C)(C)C#N)c1
InChIInChI=1S/C29H34N4O6.BrH/c1-5-38-25-13-19-15-33(27(31)20(19)14-21(25)28(37)32-4)16-23(34)18-9-10-24(22(12-18)29(2,3)17-30)39-11-7-6-8-26(35)36;/h9-10,12-14,31H,5-8,11,15-16H2,1-4H3,(H,32,37)(H,35,36);1H/b31-27-;
InChIKeyUIKLPBIRWCOHSU-MQUSPYSDSA-N
MW615.53 g/mol
LogP4.48
Rot. Bonds13

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

5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide (PubChem CID 67136949) has the molecular formula C29H35BrN4O6 and a molecular weight of 615.53 g/mol. Its IUPAC name is 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide.

Molecular Properties

Compound Name5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide
PubChem CID67136949
Molecular FormulaC29H35BrN4O6
Molecular Weight615.53 g/mol
Exact Mass614.17
IUPAC Name5-[2-(2-cyanopropan-2-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)c1ccc(OCCCCC(=O)O)c(C(C)(C)C#N)c1
InChIInChI=1S/C29H34N4O6.BrH/c1-5-38-25-13-19-15-33(27(31)20(19)14-21(25)28(37)32-4)16-23(34)18-9-10-24(22(12-18)29(2,3)17-30)39-11-7-6-8-26(35)36;/h9-10,12-14,31H,5-8,11,15-16H2,1-4H3,(H,32,37)(H,35,36);1H/b31-27-;
InChIKeyUIKLPBIRWCOHSU-MQUSPYSDSA-N
XLogP4.48
TPSA152.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.53
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?
The IUPAC name of 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide (CID 67136949) is 5-[2-(2-cyanopropan-2-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-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?
The canonical SMILES for 5-[2-(2-cyanopropan-2-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)c1ccc(OCCCCC(=O)O)c(C(C)(C)C#N)c1.
What is the InChIKey of 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?
The InChIKey is UIKLPBIRWCOHSU-MQUSPYSDSA-N. The full InChI is InChI=1S/C29H34N4O6.BrH/c1-5-38-25-13-19-15-33(27(31)20(19)14-21(25)28(37)32-4)16-23(34)18-9-10-24(22(12-18)29(2,3)17-30)39-11-7-6-8-26(35)36;/h9-10,12-14,31H,5-8,11,15-16H2,1-4H3,(H,32,37)(H,35,36);1H/b31-27-;.
What are the key properties of 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?
5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide has a molecular weight of 615.53 g/mol, XLogP of 4.48, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide is sourced from PubChem (CID 67136949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).