dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate

C34H38N6O6 — CID 46227851

IUPACdibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate
SMILESO=C(CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H38N6O6/c41-28(19-39(26-14-15-26)32-31-33(36-22-35-32)40(23-37-31)29-13-7-8-18-44-29)38-27(34(43)46-21-25-11-5-2-6-12-25)16-17-30(42)45-20-24-9-3-1-4-10-24/h1-6,9-12,22-23,26-27,29H,7-8,13-21H2,(H,38,41)/t27-,29?/m0/s1
InChIKeyBORLZTGGSOWDBJ-BVOOQYFDSA-N
MW626.71 g/mol
LogP4.25
Rot. Bonds14

About dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate

dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate (PubChem CID 46227851) has the molecular formula C34H38N6O6 and a molecular weight of 626.71 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate
PubChem CID46227851
Molecular FormulaC34H38N6O6
Molecular Weight626.71 g/mol
Exact Mass626.29
IUPAC Namedibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate
SMILESO=C(CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H38N6O6/c41-28(19-39(26-14-15-26)32-31-33(36-22-35-32)40(23-37-31)29-13-7-8-18-44-29)38-27(34(43)46-21-25-11-5-2-6-12-25)16-17-30(42)45-20-24-9-3-1-4-10-24/h1-6,9-12,22-23,26-27,29H,7-8,13-21H2,(H,38,41)/t27-,29?/m0/s1
InChIKeyBORLZTGGSOWDBJ-BVOOQYFDSA-N
XLogP4.25
TPSA137.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate with MolForge

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Related Compounds

dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-phenylpropanoate
CID 46227910
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 71130637
dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
CID 166879211
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
[cyclopentyl-(9-cyclopentylpurin-6-yl)amino]methanol
CID 174369638
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383
(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
CID 67676263

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate?
The IUPAC name of dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate (CID 46227851) is dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate?
The canonical SMILES for dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate is O=C(CN(c1ncnc2c1ncn2C1CCCCO1)C1CC1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate?
The InChIKey is BORLZTGGSOWDBJ-BVOOQYFDSA-N. The full InChI is InChI=1S/C34H38N6O6/c41-28(19-39(26-14-15-26)32-31-33(36-22-35-32)40(23-37-31)29-13-7-8-18-44-29)38-27(34(43)46-21-25-11-5-2-6-12-25)16-17-30(42)45-20-24-9-3-1-4-10-24/h1-6,9-12,22-23,26-27,29H,7-8,13-21H2,(H,38,41)/t27-,29?/m0/s1.
What are the key properties of dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate?
dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate has a molecular weight of 626.71 g/mol, XLogP of 4.25, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate is sourced from PubChem (CID 46227851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).