(2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide

C35H49ClFN7O8S — CID 142409027

IUPAC(2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide
SMILESCC(=O)N[C@@H](CSc1nc2c(=O)n3ccnc3[nH]c2n1Cc1ccc(F)cc1)C(=O)NCCOCCOCCOCCOCCOCCCCCCCl
InChIInChI=1S/C35H49ClFN7O8S/c1-26(45)40-29(32(46)38-12-15-49-17-19-51-21-23-52-22-20-50-18-16-48-14-5-3-2-4-10-36)25-53-35-41-30-31(42-34-39-11-13-43(34)33(30)47)44(35)24-27-6-8-28(37)9-7-27/h6-9,11,13,29H,2-5,10,12,14-25H2,1H3,(H,38,46)(H,39,42)(H,40,45)/t29-/m0/s1
InChIKeyFGDDXFXBBRDXHW-LJAQVGFWSA-N
MW782.34 g/mol
LogP3.15
Rot. Bonds28

About (2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide

(2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide (PubChem CID 142409027) has the molecular formula C35H49ClFN7O8S and a molecular weight of 782.34 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide
PubChem CID142409027
Molecular FormulaC35H49ClFN7O8S
Molecular Weight782.34 g/mol
Exact Mass781.30
IUPAC Name(2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide
SMILESCC(=O)N[C@@H](CSc1nc2c(=O)n3ccnc3[nH]c2n1Cc1ccc(F)cc1)C(=O)NCCOCCOCCOCCOCCOCCCCCCCl
InChIInChI=1S/C35H49ClFN7O8S/c1-26(45)40-29(32(46)38-12-15-49-17-19-51-21-23-52-22-20-50-18-16-48-14-5-3-2-4-10-36)25-53-35-41-30-31(42-34-39-11-13-43(34)33(30)47)44(35)24-27-6-8-28(37)9-7-27/h6-9,11,13,29H,2-5,10,12,14-25H2,1H3,(H,38,46)(H,39,42)(H,40,45)/t29-/m0/s1
InChIKeyFGDDXFXBBRDXHW-LJAQVGFWSA-N
XLogP3.15
TPSA172.33 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.34
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide (CID 142409027) is (2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide is CC(=O)N[C@@H](CSc1nc2c(=O)n3ccnc3[nH]c2n1Cc1ccc(F)cc1)C(=O)NCCOCCOCCOCCOCCOCCCCCCCl.
What is the InChIKey of (2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide?
The InChIKey is FGDDXFXBBRDXHW-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H49ClFN7O8S/c1-26(45)40-29(32(46)38-12-15-49-17-19-51-21-23-52-22-20-50-18-16-48-14-5-3-2-4-10-36)25-53-35-41-30-31(42-34-39-11-13-43(34)33(30)47)44(35)24-27-6-8-28(37)9-7-27/h6-9,11,13,29H,2-5,10,12,14-25H2,1H3,(H,38,46)(H,39,42)(H,40,45)/t29-/m0/s1.
What are the key properties of (2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide?
(2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide has a molecular weight of 782.34 g/mol, XLogP of 3.15, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 142409027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).