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

C40H54N10O6 — CID 10212625

IUPACN-[2-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCCN(C(C)C)C4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C40H54N10O6/c1-4-41-37(53)33-31(51)32(52)39(56-33)50-24-46-30-34(45-23-29(26-13-7-5-8-14-26)27-15-9-6-10-16-27)47-35(48-36(30)50)38(54)42-19-20-43-40(55)44-21-22-49(25(2)3)28-17-11-12-18-28/h5-10,13-16,24-25,28-29,31-33,39,51-52H,4,11-12,17-23H2,1-3H3,(H,41,53)(H,42,54)(H2,43,44,55)(H,45,47,48)/t31-,32+,33-,39+/m0/s1
InChIKeyAJQMTFFVJITFRF-HXEFRTELSA-N
MW770.94 g/mol
LogP2.51
Rot. Bonds17

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

N-[2-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide (PubChem CID 10212625) has the molecular formula C40H54N10O6 and a molecular weight of 770.94 g/mol. Its IUPAC name is N-[2-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]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-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
PubChem CID10212625
Molecular FormulaC40H54N10O6
Molecular Weight770.94 g/mol
Exact Mass770.42
IUPAC NameN-[2-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCCN(C(C)C)C4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C40H54N10O6/c1-4-41-37(53)33-31(51)32(52)39(56-33)50-24-46-30-34(45-23-29(26-13-7-5-8-14-26)27-15-9-6-10-16-27)47-35(48-36(30)50)38(54)42-19-20-43-40(55)44-21-22-49(25(2)3)28-17-11-12-18-28/h5-10,13-16,24-25,28-29,31-33,39,51-52H,4,11-12,17-23H2,1-3H3,(H,41,53)(H,42,54)(H2,43,44,55)(H,45,47,48)/t31-,32+,33-,39+/m0/s1
InChIKeyAJQMTFFVJITFRF-HXEFRTELSA-N
XLogP2.51
TPSA207.89 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.94
LogP ≤ 52.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]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-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide (CID 10212625) is N-[2-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]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-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]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-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCCN(C(C)C)C4CCCC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[2-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?
The InChIKey is AJQMTFFVJITFRF-HXEFRTELSA-N. The full InChI is InChI=1S/C40H54N10O6/c1-4-41-37(53)33-31(51)32(52)39(56-33)50-24-46-30-34(45-23-29(26-13-7-5-8-14-26)27-15-9-6-10-16-27)47-35(48-36(30)50)38(54)42-19-20-43-40(55)44-21-22-49(25(2)3)28-17-11-12-18-28/h5-10,13-16,24-25,28-29,31-33,39,51-52H,4,11-12,17-23H2,1-3H3,(H,41,53)(H,42,54)(H2,43,44,55)(H,45,47,48)/t31-,32+,33-,39+/m0/s1.
What are the key properties of N-[2-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?
N-[2-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]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 770.94 g/mol, XLogP of 2.51, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]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 10212625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).