benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate

C31H34N6O4 — CID 46227937

IUPACbenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate
SMILESO=C(CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H34N6O4/c38-26(35-25(17-22-9-3-1-4-10-22)31(39)41-19-23-11-5-2-6-12-23)18-36(24-14-15-24)29-28-30(33-20-32-29)37(21-34-28)27-13-7-8-16-40-27/h1-6,9-12,20-21,24-25,27H,7-8,13-19H2,(H,35,38)/t25-,27?/m0/s1
InChIKeyNKMJZWAJKUTFJV-PVCWFJFTSA-N
MW554.65 g/mol
LogP3.97
Rot. Bonds11

About benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 46227937) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate
PubChem CID46227937
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Namebenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate
SMILESO=C(CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H34N6O4/c38-26(35-25(17-22-9-3-1-4-10-22)31(39)41-19-23-11-5-2-6-12-23)18-36(24-14-15-24)29-28-30(33-20-32-29)37(21-34-28)27-13-7-8-16-40-27/h1-6,9-12,20-21,24-25,27H,7-8,13-19H2,(H,35,38)/t25-,27?/m0/s1
InChIKeyNKMJZWAJKUTFJV-PVCWFJFTSA-N
XLogP3.97
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate (CID 46227937) is benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate is O=C(CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is NKMJZWAJKUTFJV-PVCWFJFTSA-N. The full InChI is InChI=1S/C31H34N6O4/c38-26(35-25(17-22-9-3-1-4-10-22)31(39)41-19-23-11-5-2-6-12-23)18-36(24-14-15-24)29-28-30(33-20-32-29)37(21-34-28)27-13-7-8-16-40-27/h1-6,9-12,20-21,24-25,27H,7-8,13-19H2,(H,35,38)/t25-,27?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 554.65 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 46227937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).