[(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid

C23H26BrN7O5S — CID 68522018

IUPAC[(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESC[C@@H](NC(=O)O)C(=O)N1CCC[C@@H](CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)C1
InChIInChI=1S/C23H26BrN7O5S/c1-12(28-23(33)34)21(32)30-5-2-3-13(9-30)4-6-31-20-18(19(25)26-10-27-20)29-22(31)37-17-8-16-15(7-14(17)24)35-11-36-16/h7-8,10,12-13,28H,2-6,9,11H2,1H3,(H,33,34)(H2,25,26,27)/t12-,13+/m1/s1
InChIKeyBUDZSFACTTZQPX-OLZOCXBDSA-N
MW592.48 g/mol
LogP3.34
Rot. Bonds7

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

[(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 68522018) has the molecular formula C23H26BrN7O5S and a molecular weight of 592.48 g/mol. Its IUPAC name is [(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
PubChem CID68522018
Molecular FormulaC23H26BrN7O5S
Molecular Weight592.48 g/mol
Exact Mass591.09
IUPAC Name[(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESC[C@@H](NC(=O)O)C(=O)N1CCC[C@@H](CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)C1
InChIInChI=1S/C23H26BrN7O5S/c1-12(28-23(33)34)21(32)30-5-2-3-13(9-30)4-6-31-20-18(19(25)26-10-27-20)29-22(31)37-17-8-16-15(7-14(17)24)35-11-36-16/h7-8,10,12-13,28H,2-6,9,11H2,1H3,(H,33,34)(H2,25,26,27)/t12-,13+/m1/s1
InChIKeyBUDZSFACTTZQPX-OLZOCXBDSA-N
XLogP3.34
TPSA157.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.48
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 68522018) is [(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid is C[C@@H](NC(=O)O)C(=O)N1CCC[C@@H](CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)C1.
What is the InChIKey of [(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is BUDZSFACTTZQPX-OLZOCXBDSA-N. The full InChI is InChI=1S/C23H26BrN7O5S/c1-12(28-23(33)34)21(32)30-5-2-3-13(9-30)4-6-31-20-18(19(25)26-10-27-20)29-22(31)37-17-8-16-15(7-14(17)24)35-11-36-16/h7-8,10,12-13,28H,2-6,9,11H2,1H3,(H,33,34)(H2,25,26,27)/t12-,13+/m1/s1.
What are the key properties of [(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
[(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 592.48 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68522018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).