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

C49H58N8O5 — CID 57384543

IUPAC(2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butylbenzoyl)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)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C49H58N8O5/c1-8-50-45(61)41-39(58)40(59)46(62-41)57-29-53-38-42(52-28-37(31-15-11-9-12-16-31)32-17-13-10-14-18-32)55-47(56-43(38)57)51-24-23-30-19-21-36(22-20-30)54-44(60)33-25-34(48(2,3)4)27-35(26-33)49(5,6)7/h9-22,25-27,29,37,39-41,46,58-59H,8,23-24,28H2,1-7H3,(H,50,61)(H,54,60)(H2,51,52,55,56)/t39-,40+,41-,46+/m0/s1
InChIKeyAGLLTBWZMRXXOV-FWBSXESASA-N
MW839.05 g/mol
LogP7.33
Rot. Bonds14

About (2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butylbenzoyl)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-butylbenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 57384543) has the molecular formula C49H58N8O5 and a molecular weight of 839.05 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butylbenzoyl)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-butylbenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID57384543
Molecular FormulaC49H58N8O5
Molecular Weight839.05 g/mol
Exact Mass838.45
IUPAC Name(2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butylbenzoyl)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)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C49H58N8O5/c1-8-50-45(61)41-39(58)40(59)46(62-41)57-29-53-38-42(52-28-37(31-15-11-9-12-16-31)32-17-13-10-14-18-32)55-47(56-43(38)57)51-24-23-30-19-21-36(22-20-30)54-44(60)33-25-34(48(2,3)4)27-35(26-33)49(5,6)7/h9-22,25-27,29,37,39-41,46,58-59H,8,23-24,28H2,1-7H3,(H,50,61)(H,54,60)(H2,51,52,55,56)/t39-,40+,41-,46+/m0/s1
InChIKeyAGLLTBWZMRXXOV-FWBSXESASA-N
XLogP7.33
TPSA175.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500839.05
LogP ≤ 57.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butylbenzoyl)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-butylbenzoyl)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-butylbenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 57384543) is (2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butylbenzoyl)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-butylbenzoyl)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-butylbenzoyl)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)cc(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-butylbenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is AGLLTBWZMRXXOV-FWBSXESASA-N. The full InChI is InChI=1S/C49H58N8O5/c1-8-50-45(61)41-39(58)40(59)46(62-41)57-29-53-38-42(52-28-37(31-15-11-9-12-16-31)32-17-13-10-14-18-32)55-47(56-43(38)57)51-24-23-30-19-21-36(22-20-30)54-44(60)33-25-34(48(2,3)4)27-35(26-33)49(5,6)7/h9-22,25-27,29,37,39-41,46,58-59H,8,23-24,28H2,1-7H3,(H,50,61)(H,54,60)(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-butylbenzoyl)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-butylbenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 839.05 g/mol, XLogP of 7.33, 14 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-[2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 57384543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).