benzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate

C27H32N6O4 — CID 46227847

IUPACbenzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1
InChIInChI=1S/C27H32N6O4/c34-22(31-13-6-9-21(31)27(35)37-16-19-7-2-1-3-8-19)15-32(20-11-12-20)25-24-26(29-17-28-25)33(18-30-24)23-10-4-5-14-36-23/h1-3,7-8,17-18,20-21,23H,4-6,9-16H2/t21-,23?/m0/s1
InChIKeyDLMABLWFZVQZHN-BBQAJUCSSA-N
MW504.59 g/mol
LogP3.23
Rot. Bonds8

About benzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 46227847) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is benzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID46227847
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Namebenzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1
InChIInChI=1S/C27H32N6O4/c34-22(31-13-6-9-21(31)27(35)37-16-19-7-2-1-3-8-19)15-32(20-11-12-20)25-24-26(29-17-28-25)33(18-30-24)23-10-4-5-14-36-23/h1-3,7-8,17-18,20-21,23H,4-6,9-16H2/t21-,23?/m0/s1
InChIKeyDLMABLWFZVQZHN-BBQAJUCSSA-N
XLogP3.23
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate (CID 46227847) is benzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1.
What is the InChIKey of benzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is DLMABLWFZVQZHN-BBQAJUCSSA-N. The full InChI is InChI=1S/C27H32N6O4/c34-22(31-13-6-9-21(31)27(35)37-16-19-7-2-1-3-8-19)15-32(20-11-12-20)25-24-26(29-17-28-25)33(18-30-24)23-10-4-5-14-36-23/h1-3,7-8,17-18,20-21,23H,4-6,9-16H2/t21-,23?/m0/s1.
What are the key properties of benzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46227847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).