[(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate

C30H34N8O5 — CID 162115442

IUPAC[(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate
SMILESCC[C@H](Cn1cnc2c(N=CN(C)C)nc(OC(=O)N(c3ccccc3)c3ccccc3)nc21)OC(=O)CCC(=O)NC
InChIInChI=1S/C30H34N8O5/c1-5-23(42-25(40)17-16-24(39)31-2)18-37-20-32-26-27(33-19-36(3)4)34-29(35-28(26)37)43-30(41)38(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,19-20,23H,5,16-18H2,1-4H3,(H,31,39)/t23-/m1/s1
InChIKeyFWQJOHHUHNDDNN-HSZRJFAPSA-N
MW586.65 g/mol
LogP4.23
Rot. Bonds12

About [(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate

[(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 162115442) has the molecular formula C30H34N8O5 and a molecular weight of 586.65 g/mol. Its IUPAC name is [(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID162115442
Molecular FormulaC30H34N8O5
Molecular Weight586.65 g/mol
Exact Mass586.27
IUPAC Name[(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate
SMILESCC[C@H](Cn1cnc2c(N=CN(C)C)nc(OC(=O)N(c3ccccc3)c3ccccc3)nc21)OC(=O)CCC(=O)NC
InChIInChI=1S/C30H34N8O5/c1-5-23(42-25(40)17-16-24(39)31-2)18-37-20-32-26-27(33-19-36(3)4)34-29(35-28(26)37)43-30(41)38(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,19-20,23H,5,16-18H2,1-4H3,(H,31,39)/t23-/m1/s1
InChIKeyFWQJOHHUHNDDNN-HSZRJFAPSA-N
XLogP4.23
TPSA144.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate 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

[6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate
CID 162459056
[(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 159197487
[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate
CID 160907116
2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid
CID 72711627
2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine
CID 160907113
[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate
CID 59160637
N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135870711
2-(diphenylcarbamoyloxy)butyl N,N-diphenylcarbamate
CID 118272270
(5-methyl-2-phenylpyrazol-3-yl) N,N-diphenylcarbamate
CID 155801902
[3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
CID 10746525
tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate
CID 102206371
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
CID 136880185

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of [(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate (CID 162115442) is [(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for [(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for [(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate is CC[C@H](Cn1cnc2c(N=CN(C)C)nc(OC(=O)N(c3ccccc3)c3ccccc3)nc21)OC(=O)CCC(=O)NC.
What is the InChIKey of [(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is FWQJOHHUHNDDNN-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H34N8O5/c1-5-23(42-25(40)17-16-24(39)31-2)18-37-20-32-26-27(33-19-36(3)4)34-29(35-28(26)37)43-30(41)38(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,19-20,23H,5,16-18H2,1-4H3,(H,31,39)/t23-/m1/s1.
What are the key properties of [(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate?
[(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 586.65 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 162115442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).