(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C42H50N8O5S2 — CID 57385043

IUPAC(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)CCCC[C@H]5CCSS5)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C42H50N8O5S2/c1-2-43-40(54)37-35(52)36(53)41(55-37)50-26-46-34-38(45-25-32(28-11-5-3-6-12-28)29-13-7-4-8-14-29)48-42(49-39(34)50)44-23-21-27-17-19-30(20-18-27)47-33(51)16-10-9-15-31-22-24-56-57-31/h3-8,11-14,17-20,26,31-32,35-37,41,52-53H,2,9-10,15-16,21-25H2,1H3,(H,43,54)(H,47,51)(H2,44,45,48,49)/t31-,35-,36+,37-,41+/m0/s1
InChIKeyKGGRLFLXKXSBIC-MPBXGEDSSA-N
MW811.05 g/mol
LogP6.13
Rot. Bonds18

About (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 57385043) has the molecular formula C42H50N8O5S2 and a molecular weight of 811.05 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID57385043
Molecular FormulaC42H50N8O5S2
Molecular Weight811.05 g/mol
Exact Mass810.33
IUPAC Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)CCCC[C@H]5CCSS5)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C42H50N8O5S2/c1-2-43-40(54)37-35(52)36(53)41(55-37)50-26-46-34-38(45-25-32(28-11-5-3-6-12-28)29-13-7-4-8-14-29)48-42(49-39(34)50)44-23-21-27-17-19-30(20-18-27)47-33(51)16-10-9-15-31-22-24-56-57-31/h3-8,11-14,17-20,26,31-32,35-37,41,52-53H,2,9-10,15-16,21-25H2,1H3,(H,43,54)(H,47,51)(H2,44,45,48,49)/t31-,35-,36+,37-,41+/m0/s1
InChIKeyKGGRLFLXKXSBIC-MPBXGEDSSA-N
XLogP6.13
TPSA175.55 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500811.05
LogP ≤ 56.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 57385043) is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)CCCC[C@H]5CCSS5)cc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is KGGRLFLXKXSBIC-MPBXGEDSSA-N. The full InChI is InChI=1S/C42H50N8O5S2/c1-2-43-40(54)37-35(52)36(53)41(55-37)50-26-46-34-38(45-25-32(28-11-5-3-6-12-28)29-13-7-4-8-14-29)48-42(49-39(34)50)44-23-21-27-17-19-30(20-18-27)47-33(51)16-10-9-15-31-22-24-56-57-31/h3-8,11-14,17-20,26,31-32,35-37,41,52-53H,2,9-10,15-16,21-25H2,1H3,(H,43,54)(H,47,51)(H2,44,45,48,49)/t31-,35-,36+,37-,41+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 811.05 g/mol, XLogP of 6.13, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-[4-[5-[(3S)-dithiolan-3-yl]pentanoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 57385043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).