[(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate

C30H38BrN7O6S — CID 59581141

IUPAC[(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate
SMILESC[C@@H](NC(=O)[C@@H](C)OC(=O)C(C)(C)C)C(=O)N1CCC(Cn2c(Sc3cc4c(cc3Br)OCCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C30H38BrN7O6S/c1-16(35-26(39)17(2)44-28(41)30(3,4)5)27(40)37-8-6-18(7-9-37)14-38-25-23(24(32)33-15-34-25)36-29(38)45-22-13-21-20(12-19(22)31)42-10-11-43-21/h12-13,15-18H,6-11,14H2,1-5H3,(H,35,39)(H2,32,33,34)/t16-,17-/m1/s1
InChIKeyMQMKCUZLCXJCHV-IAGOWNOFSA-N
MW704.65 g/mol
LogP3.81
Rot. Bonds8

About [(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate

[(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate (PubChem CID 59581141) has the molecular formula C30H38BrN7O6S and a molecular weight of 704.65 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate
PubChem CID59581141
Molecular FormulaC30H38BrN7O6S
Molecular Weight704.65 g/mol
Exact Mass703.18
IUPAC Name[(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate
SMILESC[C@@H](NC(=O)[C@@H](C)OC(=O)C(C)(C)C)C(=O)N1CCC(Cn2c(Sc3cc4c(cc3Br)OCCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C30H38BrN7O6S/c1-16(35-26(39)17(2)44-28(41)30(3,4)5)27(40)37-8-6-18(7-9-37)14-38-25-23(24(32)33-15-34-25)36-29(38)45-22-13-21-20(12-19(22)31)42-10-11-43-21/h12-13,15-18H,6-11,14H2,1-5H3,(H,35,39)(H2,32,33,34)/t16-,17-/m1/s1
InChIKeyMQMKCUZLCXJCHV-IAGOWNOFSA-N
XLogP3.81
TPSA163.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.65
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate (CID 59581141) is [(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate is C[C@@H](NC(=O)[C@@H](C)OC(=O)C(C)(C)C)C(=O)N1CCC(Cn2c(Sc3cc4c(cc3Br)OCCO4)nc3c(N)ncnc32)CC1.
What is the InChIKey of [(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is MQMKCUZLCXJCHV-IAGOWNOFSA-N. The full InChI is InChI=1S/C30H38BrN7O6S/c1-16(35-26(39)17(2)44-28(41)30(3,4)5)27(40)37-8-6-18(7-9-37)14-38-25-23(24(32)33-15-34-25)36-29(38)45-22-13-21-20(12-19(22)31)42-10-11-43-21/h12-13,15-18H,6-11,14H2,1-5H3,(H,35,39)(H2,32,33,34)/t16-,17-/m1/s1.
What are the key properties of [(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate?
[(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 704.65 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59581141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).