N-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide

C41H57N9O6 — CID 58655298

IUPACN-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
SMILESCCCCC(CCCC)CCNC(=O)NCCNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C41H57N9O6/c1-4-7-15-27(16-8-5-2)21-22-44-41(55)45-24-23-43-39(54)36-48-35(46-25-30(28-17-11-9-12-18-28)29-19-13-10-14-20-29)31-37(49-36)50(26-47-31)40-33(52)32(51)34(56-40)38(53)42-6-3/h9-14,17-20,26-27,30,32-34,40,51-52H,4-8,15-16,21-25H2,1-3H3,(H,42,53)(H,43,54)(H2,44,45,55)(H,46,48,49)/t32-,33+,34-,40+/m0/s1
InChIKeyLQNIDHGTSWKTTF-GTNDRLPTSA-N
MW771.96 g/mol
LogP4.24
Rot. Bonds21

About N-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide

N-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide (PubChem CID 58655298) has the molecular formula C41H57N9O6 and a molecular weight of 771.96 g/mol. Its IUPAC name is N-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
PubChem CID58655298
Molecular FormulaC41H57N9O6
Molecular Weight771.96 g/mol
Exact Mass771.44
IUPAC NameN-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
SMILESCCCCC(CCCC)CCNC(=O)NCCNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C41H57N9O6/c1-4-7-15-27(16-8-5-2)21-22-44-41(55)45-24-23-43-39(54)36-48-35(46-25-30(28-17-11-9-12-18-28)29-19-13-10-14-20-29)31-37(49-36)50(26-47-31)40-33(52)32(51)34(56-40)38(53)42-6-3/h9-14,17-20,26-27,30,32-34,40,51-52H,4-8,15-16,21-25H2,1-3H3,(H,42,53)(H,43,54)(H2,44,45,55)(H,46,48,49)/t32-,33+,34-,40+/m0/s1
InChIKeyLQNIDHGTSWKTTF-GTNDRLPTSA-N
XLogP4.24
TPSA204.65 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.96
LogP ≤ 54.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide with MolForge

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Related Compounds

N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 11192424
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(propan-2-ylamino)propyl]purine-2-carboxamide
CID 10211404
N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 58681714
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide
CID 10122494
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide
CID 10211725
5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 20816812
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-pyrrolidin-1-ylpurine-2-carboxamide
CID 18345894
9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide
CID 142081111
(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639912
N-[2-[carbamoyl-(1-pyridin-2-ylpiperidin-4-yl)amino]ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 154483798
(2S,3S,4R,5R)-5-[2-(4-aminoimidazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 66630806
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 87889129

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?
The IUPAC name of N-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide (CID 58655298) is N-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide.
What is the SMILES notation for N-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?
The canonical SMILES for N-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide is CCCCC(CCCC)CCNC(=O)NCCNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of N-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?
The InChIKey is LQNIDHGTSWKTTF-GTNDRLPTSA-N. The full InChI is InChI=1S/C41H57N9O6/c1-4-7-15-27(16-8-5-2)21-22-44-41(55)45-24-23-43-39(54)36-48-35(46-25-30(28-17-11-9-12-18-28)29-19-13-10-14-20-29)31-37(49-36)50(26-47-31)40-33(52)32(51)34(56-40)38(53)42-6-3/h9-14,17-20,26-27,30,32-34,40,51-52H,4-8,15-16,21-25H2,1-3H3,(H,42,53)(H,43,54)(H2,44,45,55)(H,46,48,49)/t32-,33+,34-,40+/m0/s1.
What are the key properties of N-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?
N-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide has a molecular weight of 771.96 g/mol, XLogP of 4.24, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-butylheptylcarbamoylamino)ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide is sourced from PubChem (CID 58655298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).