[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate

C29H36BrN7O5S — CID 70674188

IUPAC[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate
SMILESCCN1CCC[C@H]1C(=O)O[C@@H](C)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C29H36BrN7O5S/c1-3-35-9-4-5-20(35)28(39)42-17(2)27(38)36-10-6-18(7-11-36)8-12-37-26-24(25(31)32-15-33-26)34-29(37)43-23-14-22-21(13-19(23)30)40-16-41-22/h13-15,17-18,20H,3-12,16H2,1-2H3,(H2,31,32,33)/t17-,20-/m0/s1
InChIKeyYOCPUPHTNGYLCN-PXNSSMCTSA-N
MW674.62 g/mol
LogP4.10
Rot. Bonds9

About [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate

[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate (PubChem CID 70674188) has the molecular formula C29H36BrN7O5S and a molecular weight of 674.62 g/mol. Its IUPAC name is [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate
PubChem CID70674188
Molecular FormulaC29H36BrN7O5S
Molecular Weight674.62 g/mol
Exact Mass673.17
IUPAC Name[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate
SMILESCCN1CCC[C@H]1C(=O)O[C@@H](C)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C29H36BrN7O5S/c1-3-35-9-4-5-20(35)28(39)42-17(2)27(38)36-10-6-18(7-11-36)8-12-37-26-24(25(31)32-15-33-26)34-29(37)43-23-14-22-21(13-19(23)30)40-16-41-22/h13-15,17-18,20H,3-12,16H2,1-2H3,(H2,31,32,33)/t17-,20-/m0/s1
InChIKeyYOCPUPHTNGYLCN-PXNSSMCTSA-N
XLogP4.10
TPSA137.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.62
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate (CID 70674188) is [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate is CCN1CCC[C@H]1C(=O)O[C@@H](C)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.
What is the InChIKey of [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate?
The InChIKey is YOCPUPHTNGYLCN-PXNSSMCTSA-N. The full InChI is InChI=1S/C29H36BrN7O5S/c1-3-35-9-4-5-20(35)28(39)42-17(2)27(38)36-10-6-18(7-11-36)8-12-37-26-24(25(31)32-15-33-26)34-29(37)43-23-14-22-21(13-19(23)30)40-16-41-22/h13-15,17-18,20H,3-12,16H2,1-2H3,(H2,31,32,33)/t17-,20-/m0/s1.
What are the key properties of [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate?
[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate has a molecular weight of 674.62 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 70674188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).