[(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid

C24H28BrN7O5S — CID 68518157

IUPAC[(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid
SMILESC[C@@H](CNC(=O)O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C24H28BrN7O5S/c1-13(10-27-24(34)35)22(33)31-5-2-14(3-6-31)4-7-32-21-19(20(26)28-11-29-21)30-23(32)38-18-9-17-16(8-15(18)25)36-12-37-17/h8-9,11,13-14,27H,2-7,10,12H2,1H3,(H,34,35)(H2,26,28,29)/t13-/m0/s1
InChIKeyDVZDCWBJCBCBAM-ZDUSSCGKSA-N
MW606.50 g/mol
LogP3.58
Rot. Bonds8

About [(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid

[(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid (PubChem CID 68518157) has the molecular formula C24H28BrN7O5S and a molecular weight of 606.50 g/mol. Its IUPAC name is [(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid
PubChem CID68518157
Molecular FormulaC24H28BrN7O5S
Molecular Weight606.50 g/mol
Exact Mass605.11
IUPAC Name[(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid
SMILESC[C@@H](CNC(=O)O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C24H28BrN7O5S/c1-13(10-27-24(34)35)22(33)31-5-2-14(3-6-31)4-7-32-21-19(20(26)28-11-29-21)30-23(32)38-18-9-17-16(8-15(18)25)36-12-37-17/h8-9,11,13-14,27H,2-7,10,12H2,1H3,(H,34,35)(H2,26,28,29)/t13-/m0/s1
InChIKeyDVZDCWBJCBCBAM-ZDUSSCGKSA-N
XLogP3.58
TPSA157.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.50
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid?
The IUPAC name of [(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid (CID 68518157) is [(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid.
What is the SMILES notation for [(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid?
The canonical SMILES for [(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid is C[C@@H](CNC(=O)O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.
What is the InChIKey of [(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid?
The InChIKey is DVZDCWBJCBCBAM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H28BrN7O5S/c1-13(10-27-24(34)35)22(33)31-5-2-14(3-6-31)4-7-32-21-19(20(26)28-11-29-21)30-23(32)38-18-9-17-16(8-15(18)25)36-12-37-17/h8-9,11,13-14,27H,2-7,10,12H2,1H3,(H,34,35)(H2,26,28,29)/t13-/m0/s1.
What are the key properties of [(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid?
[(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid has a molecular weight of 606.50 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid is sourced from PubChem (CID 68518157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).