5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide

C30H37BrFN3O6 — CID 67138126

IUPAC5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(OCCCCC(=O)O)c(C(C)(C)CC#N)c1
InChIInChI=1S/C30H36FN3O6.BrH/c1-5-38-24-16-20-17-34(29(33)26(20)27(31)28(24)39-6-2)18-22(35)19-10-11-23(40-14-8-7-9-25(36)37)21(15-19)30(3,4)12-13-32;/h10-11,15-16,33H,5-9,12,14,17-18H2,1-4H3,(H,36,37);1H/b33-29-;
InChIKeyDFEODGSOMXLQAE-OXLLZDOVSA-N
MW634.54 g/mol
LogP6.05
Rot. Bonds15

About 5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide

5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide (PubChem CID 67138126) has the molecular formula C30H37BrFN3O6 and a molecular weight of 634.54 g/mol. Its IUPAC name is 5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide.

Molecular Properties

Compound Name5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide
PubChem CID67138126
Molecular FormulaC30H37BrFN3O6
Molecular Weight634.54 g/mol
Exact Mass633.18
IUPAC Name5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(OCCCCC(=O)O)c(C(C)(C)CC#N)c1
InChIInChI=1S/C30H36FN3O6.BrH/c1-5-38-24-16-20-17-34(29(33)26(20)27(31)28(24)39-6-2)18-22(35)19-10-11-23(40-14-8-7-9-25(36)37)21(15-19)30(3,4)12-13-32;/h10-11,15-16,33H,5-9,12,14,17-18H2,1-4H3,(H,36,37);1H/b33-29-;
InChIKeyDFEODGSOMXLQAE-OXLLZDOVSA-N
XLogP6.05
TPSA132.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.54
LogP ≤ 56.05
H-Bond Donors ≤ 52
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-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide?
The IUPAC name of 5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide (CID 67138126) is 5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide.
What is the SMILES notation for 5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide?
The canonical SMILES for 5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(OCCCCC(=O)O)c(C(C)(C)CC#N)c1.
What is the InChIKey of 5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide?
The InChIKey is DFEODGSOMXLQAE-OXLLZDOVSA-N. The full InChI is InChI=1S/C30H36FN3O6.BrH/c1-5-38-24-16-20-17-34(29(33)26(20)27(31)28(24)39-6-2)18-22(35)19-10-11-23(40-14-8-7-9-25(36)37)21(15-19)30(3,4)12-13-32;/h10-11,15-16,33H,5-9,12,14,17-18H2,1-4H3,(H,36,37);1H/b33-29-;.
What are the key properties of 5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide?
5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide has a molecular weight of 634.54 g/mol, XLogP of 6.05, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide is sourced from PubChem (CID 67138126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).