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

C49H58N8O6 — CID 57384544

IUPAC(2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)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)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C49H58N8O6/c1-8-50-45(62)41-39(59)40(60)46(63-41)57-28-53-37-42(52-27-34(30-15-11-9-12-16-30)31-17-13-10-14-18-31)55-47(56-43(37)57)51-24-23-29-19-21-33(22-20-29)54-44(61)32-25-35(48(2,3)4)38(58)36(26-32)49(5,6)7/h9-22,25-26,28,34,39-41,46,58-60H,8,23-24,27H2,1-7H3,(H,50,62)(H,54,61)(H2,51,52,55,56)/t39-,40+,41-,46+/m0/s1
InChIKeyZICUBSLOCNALOA-FWBSXESASA-N
MW855.05 g/mol
LogP7.03
Rot. Bonds14

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

(2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 57384544) has the molecular formula C49H58N8O6 and a molecular weight of 855.05 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID57384544
Molecular FormulaC49H58N8O6
Molecular Weight855.05 g/mol
Exact Mass854.45
IUPAC Name(2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)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)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C49H58N8O6/c1-8-50-45(62)41-39(59)40(60)46(63-41)57-28-53-37-42(52-27-34(30-15-11-9-12-16-30)31-17-13-10-14-18-31)55-47(56-43(37)57)51-24-23-29-19-21-33(22-20-29)54-44(61)32-25-35(48(2,3)4)38(58)36(26-32)49(5,6)7/h9-22,25-26,28,34,39-41,46,58-60H,8,23-24,27H2,1-7H3,(H,50,62)(H,54,61)(H2,51,52,55,56)/t39-,40+,41-,46+/m0/s1
InChIKeyZICUBSLOCNALOA-FWBSXESASA-N
XLogP7.03
TPSA195.78 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500855.05
LogP ≤ 57.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)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-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 57384544) is (2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)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)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is ZICUBSLOCNALOA-FWBSXESASA-N. The full InChI is InChI=1S/C49H58N8O6/c1-8-50-45(62)41-39(59)40(60)46(63-41)57-28-53-37-42(52-27-34(30-15-11-9-12-16-30)31-17-13-10-14-18-31)55-47(56-43(37)57)51-24-23-29-19-21-33(22-20-29)54-44(61)32-25-35(48(2,3)4)38(58)36(26-32)49(5,6)7/h9-22,25-26,28,34,39-41,46,58-60H,8,23-24,27H2,1-7H3,(H,50,62)(H,54,61)(H2,51,52,55,56)/t39-,40+,41-,46+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 855.05 g/mol, XLogP of 7.03, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 57384544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).