bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper

C36H44CuN12O4 — CID 10462883

IUPACbis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper
SMILESN[C@@H](CCCCNc1ncnc2c1ncn2Cc1ccccc1)C(=O)O.N[C@@H](CCCCNc1ncnc2c1ncn2Cc1ccccc1)C(=O)O.[Cu]
InChIInChI=1S/2C18H22N6O2.Cu/c2*19-14(18(25)26)8-4-5-9-20-16-15-17(22-11-21-16)24(12-23-15)10-13-6-2-1-3-7-13;/h2*1-3,6-7,11-12,14H,4-5,8-10,19H2,(H,25,26)(H,20,21,22);/t2*14-;/m00./s1
InChIKeyOYBVSKGUVKREQO-VJOCCTOCSA-N
MW772.37 g/mol
LogP3.73
Rot. Bonds18

About bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper

bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper (PubChem CID 10462883) has the molecular formula C36H44CuN12O4 and a molecular weight of 772.37 g/mol. Its IUPAC name is bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper.

Molecular Properties

Compound Namebis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper
PubChem CID10462883
Molecular FormulaC36H44CuN12O4
Molecular Weight772.37 g/mol
Exact Mass771.29
IUPAC Namebis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper
SMILESN[C@@H](CCCCNc1ncnc2c1ncn2Cc1ccccc1)C(=O)O.N[C@@H](CCCCNc1ncnc2c1ncn2Cc1ccccc1)C(=O)O.[Cu]
InChIInChI=1S/2C18H22N6O2.Cu/c2*19-14(18(25)26)8-4-5-9-20-16-15-17(22-11-21-16)24(12-23-15)10-13-6-2-1-3-7-13;/h2*1-3,6-7,11-12,14H,4-5,8-10,19H2,(H,25,26)(H,20,21,22);/t2*14-;/m00./s1
InChIKeyOYBVSKGUVKREQO-VJOCCTOCSA-N
XLogP3.73
TPSA237.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.37
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-benzyl-N-(piperidin-1-ylmethyl)purin-6-amine
CID 71333200
(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11798027
9-benzyl-N-cyclopropylpurin-6-amine
CID 14022446
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
(2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101068711
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
(2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid
CID 164575180
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine
CID 154711041
1-(9-benzylpurin-6-yl)-2-phenylethanol
CID 175378937
diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate
CID 132534993

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper?
The IUPAC name of bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper (CID 10462883) is bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper.
What is the SMILES notation for bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper?
The canonical SMILES for bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper is N[C@@H](CCCCNc1ncnc2c1ncn2Cc1ccccc1)C(=O)O.N[C@@H](CCCCNc1ncnc2c1ncn2Cc1ccccc1)C(=O)O.[Cu].
What is the InChIKey of bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper?
The InChIKey is OYBVSKGUVKREQO-VJOCCTOCSA-N. The full InChI is InChI=1S/2C18H22N6O2.Cu/c2*19-14(18(25)26)8-4-5-9-20-16-15-17(22-11-21-16)24(12-23-15)10-13-6-2-1-3-7-13;/h2*1-3,6-7,11-12,14H,4-5,8-10,19H2,(H,25,26)(H,20,21,22);/t2*14-;/m00./s1.
What are the key properties of bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper?
bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper has a molecular weight of 772.37 g/mol, XLogP of 3.73, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper is sourced from PubChem (CID 10462883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).