(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C35H46N8O5 — CID 57384287

IUPAC(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H46N8O5/c1-8-37-31(47)27-25(44)26(45)32(48-27)43-18-39-24-28(36)41-33(42-29(24)43)38-14-13-19-9-11-23(12-10-19)40-30(46)20-15-21(34(2,3)4)17-22(16-20)35(5,6)7/h9-12,15-18,25-27,32,44-45H,8,13-14H2,1-7H3,(H,37,47)(H,40,46)(H3,36,38,41,42)/t25-,26+,27-,32+/m0/s1
InChIKeyTXMBOCGCZJDFNZ-ACIRYHQQSA-N
MW658.80 g/mol
LogP3.67
Rot. Bonds9

About (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 57384287) has the molecular formula C35H46N8O5 and a molecular weight of 658.80 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID57384287
Molecular FormulaC35H46N8O5
Molecular Weight658.80 g/mol
Exact Mass658.36
IUPAC Name(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H46N8O5/c1-8-37-31(47)27-25(44)26(45)32(48-27)43-18-39-24-28(36)41-33(42-29(24)43)38-14-13-19-9-11-23(12-10-19)40-30(46)20-15-21(34(2,3)4)17-22(16-20)35(5,6)7/h9-12,15-18,25-27,32,44-45H,8,13-14H2,1-7H3,(H,37,47)(H,40,46)(H3,36,38,41,42)/t25-,26+,27-,32+/m0/s1
InChIKeyTXMBOCGCZJDFNZ-ACIRYHQQSA-N
XLogP3.67
TPSA189.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 53.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]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-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 57384287) is (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is TXMBOCGCZJDFNZ-ACIRYHQQSA-N. The full InChI is InChI=1S/C35H46N8O5/c1-8-37-31(47)27-25(44)26(45)32(48-27)43-18-39-24-28(36)41-33(42-29(24)43)38-14-13-19-9-11-23(12-10-19)40-30(46)20-15-21(34(2,3)4)17-22(16-20)35(5,6)7/h9-12,15-18,25-27,32,44-45H,8,13-14H2,1-7H3,(H,37,47)(H,40,46)(H3,36,38,41,42)/t25-,26+,27-,32+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 658.80 g/mol, XLogP of 3.67, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 57384287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).