ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate

C22H33N7O5S — CID 102019175

IUPACethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)CCCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C22H33N7O5S/c1-4-34-22(33)15(9-14(2)3)29-18(32)11-24-17(31)10-23-16(30)7-5-6-8-35-21-19-20(26-12-25-19)27-13-28-21/h12-15H,4-11H2,1-3H3,(H,23,30)(H,24,31)(H,29,32)(H,25,26,27,28)/t15-/m0/s1
InChIKeySTQHTUZZYVIRNG-HNNXBMFYSA-N
MW507.62 g/mol
LogP0.94
Rot. Bonds15

About ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate

ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate (PubChem CID 102019175) has the molecular formula C22H33N7O5S and a molecular weight of 507.62 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate
PubChem CID102019175
Molecular FormulaC22H33N7O5S
Molecular Weight507.62 g/mol
Exact Mass507.23
IUPAC Nameethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)CCCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C22H33N7O5S/c1-4-34-22(33)15(9-14(2)3)29-18(32)11-24-17(31)10-23-16(30)7-5-6-8-35-21-19-20(26-12-25-19)27-13-28-21/h12-15H,4-11H2,1-3H3,(H,23,30)(H,24,31)(H,29,32)(H,25,26,27,28)/t15-/m0/s1
InChIKeySTQHTUZZYVIRNG-HNNXBMFYSA-N
XLogP0.94
TPSA168.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate with MolForge

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Related Compounds

diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate
CID 101132373
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate
CID 3478887
6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine
CID 59018914
1-(7H-purin-6-ylsulfanyl)pentan-2-one
CID 62255400
5-(7H-purin-6-ylsulfanyl)pentanoyl azide
CID 15581190
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
dodecyl 2-(7H-purin-6-ylsulfanyl)acetate
CID 71296379
2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 62253999
5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 55209118
N-methyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62255575
phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate
CID 18998456

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate (CID 102019175) is ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)CCCCSc1ncnc2nc[nH]c12.
What is the InChIKey of ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate?
The InChIKey is STQHTUZZYVIRNG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H33N7O5S/c1-4-34-22(33)15(9-14(2)3)29-18(32)11-24-17(31)10-23-16(30)7-5-6-8-35-21-19-20(26-12-25-19)27-13-28-21/h12-15H,4-11H2,1-3H3,(H,23,30)(H,24,31)(H,29,32)(H,25,26,27,28)/t15-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate?
ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate has a molecular weight of 507.62 g/mol, XLogP of 0.94, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-2-[[2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetyl]amino]pentanoate is sourced from PubChem (CID 102019175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).