benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate

C28H26ClN7O3 — CID 46227867

IUPACbenzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(CN(c1nc(Cl)nc2nc[nH]c12)C1CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C28H26ClN7O3/c29-28-34-25-24(31-16-32-25)26(35-28)36(19-10-11-19)14-23(37)33-22(27(38)39-15-17-6-2-1-3-7-17)12-18-13-30-21-9-5-4-8-20(18)21/h1-9,13,16,19,22,30H,10-12,14-15H2,(H,33,37)(H,31,32,34,35)/t22-/m0/s1
InChIKeyPPNAOTKRDDAQQI-QFIPXVFZSA-N
MW544.02 g/mol
LogP3.93
Rot. Bonds10

About benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate

benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 46227867) has the molecular formula C28H26ClN7O3 and a molecular weight of 544.02 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID46227867
Molecular FormulaC28H26ClN7O3
Molecular Weight544.02 g/mol
Exact Mass543.18
IUPAC Namebenzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(CN(c1nc(Cl)nc2nc[nH]c12)C1CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C28H26ClN7O3/c29-28-34-25-24(31-16-32-25)26(35-28)36(19-10-11-19)14-23(37)33-22(27(38)39-15-17-6-2-1-3-7-17)12-18-13-30-21-9-5-4-8-20(18)21/h1-9,13,16,19,22,30H,10-12,14-15H2,(H,33,37)(H,31,32,34,35)/t22-/m0/s1
InChIKeyPPNAOTKRDDAQQI-QFIPXVFZSA-N
XLogP3.93
TPSA128.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.02
LogP ≤ 53.93
H-Bond Donors ≤ 53
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-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 46227867) is benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate is O=C(CN(c1nc(Cl)nc2nc[nH]c12)C1CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is PPNAOTKRDDAQQI-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26ClN7O3/c29-28-34-25-24(31-16-32-25)26(35-28)36(19-10-11-19)14-23(37)33-22(27(38)39-15-17-6-2-1-3-7-17)12-18-13-30-21-9-5-4-8-20(18)21/h1-9,13,16,19,22,30H,10-12,14-15H2,(H,33,37)(H,31,32,34,35)/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 544.02 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 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-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 46227867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).