dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate

C19H20N6O5 — CID 138756578

IUPACdimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1)C(=O)OC
InChIInChI=1S/C19H20N6O5/c1-29-14(26)8-7-13(19(28)30-2)25-18(27)11-3-5-12(6-4-11)24-17-15-16(21-9-20-15)22-10-23-17/h3-6,9-10,13H,7-8H2,1-2H3,(H,25,27)(H2,20,21,22,23,24)/t13-/m0/s1
InChIKeyVJQIWQBJMHDENC-ZDUSSCGKSA-N
MW412.41 g/mol
LogP1.32
Rot. Bonds8

About dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate

dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate (PubChem CID 138756578) has the molecular formula C19H20N6O5 and a molecular weight of 412.41 g/mol. Its IUPAC name is dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate
PubChem CID138756578
Molecular FormulaC19H20N6O5
Molecular Weight412.41 g/mol
Exact Mass412.15
IUPAC Namedimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1)C(=O)OC
InChIInChI=1S/C19H20N6O5/c1-29-14(26)8-7-13(19(28)30-2)25-18(27)11-3-5-12(6-4-11)24-17-15-16(21-9-20-15)22-10-23-17/h3-6,9-10,13H,7-8H2,1-2H3,(H,25,27)(H2,20,21,22,23,24)/t13-/m0/s1
InChIKeyVJQIWQBJMHDENC-ZDUSSCGKSA-N
XLogP1.32
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate (CID 138756578) is dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate?
The InChIKey is VJQIWQBJMHDENC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N6O5/c1-29-14(26)8-7-13(19(28)30-2)25-18(27)11-3-5-12(6-4-11)24-17-15-16(21-9-20-15)22-10-23-17/h3-6,9-10,13H,7-8H2,1-2H3,(H,25,27)(H2,20,21,22,23,24)/t13-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate?
dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate has a molecular weight of 412.41 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate is sourced from PubChem (CID 138756578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).