benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate

C26H25ClN6O3 — CID 46227910

IUPACbenzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate
SMILESO=C(CN(c1nc(Cl)nc2nc[nH]c12)C1CC1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H25ClN6O3/c27-26-31-23-22(28-16-29-23)24(32-26)33(19-11-12-19)14-21(34)30-20(13-17-7-3-1-4-8-17)25(35)36-15-18-9-5-2-6-10-18/h1-10,16,19-20H,11-15H2,(H,30,34)(H,28,29,31,32)/t20-/m0/s1
InChIKeyQIFZIYAOJVFHHJ-FQEVSTJZSA-N
MW504.98 g/mol
LogP3.45
Rot. Bonds10

About benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 46227910) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate
PubChem CID46227910
Molecular FormulaC26H25ClN6O3
Molecular Weight504.98 g/mol
Exact Mass504.17
IUPAC Namebenzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate
SMILESO=C(CN(c1nc(Cl)nc2nc[nH]c12)C1CC1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H25ClN6O3/c27-26-31-23-22(28-16-29-23)24(32-26)33(19-11-12-19)14-21(34)30-20(13-17-7-3-1-4-8-17)25(35)36-15-18-9-5-2-6-10-18/h1-10,16,19-20H,11-15H2,(H,30,34)(H,28,29,31,32)/t20-/m0/s1
InChIKeyQIFZIYAOJVFHHJ-FQEVSTJZSA-N
XLogP3.45
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate (CID 46227910) is benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate is O=C(CN(c1nc(Cl)nc2nc[nH]c12)C1CC1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is QIFZIYAOJVFHHJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c27-26-31-23-22(28-16-29-23)24(32-26)33(19-11-12-19)14-21(34)30-20(13-17-7-3-1-4-8-17)25(35)36-15-18-9-5-2-6-10-18/h1-10,16,19-20H,11-15H2,(H,30,34)(H,28,29,31,32)/t20-/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 504.98 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 46227910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).