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

C48H56N8O6 — CID 57387822

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]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=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/C48H56N8O6/c1-47(2,3)34-24-31(25-35(37(34)57)48(4,5)6)43(60)53-32-20-18-28(19-21-32)22-23-50-46-54-41(51-26-33(29-14-10-8-11-15-29)30-16-12-9-13-17-30)36-42(55-46)56(27-52-36)45-39(59)38(58)40(62-45)44(61)49-7/h8-21,24-25,27,33,38-40,45,57-59H,22-23,26H2,1-7H3,(H,49,61)(H,53,60)(H2,50,51,54,55)/t38-,39+,40-,45+/m0/s1
InChIKeyOPDLTDYIRKUEAX-YHEPOBCMSA-N
MW841.03 g/mol
LogP6.64
Rot. Bonds13

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]-3,4-dihydroxy-N-methyloxolane-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]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 57387822) has the molecular formula C48H56N8O6 and a molecular weight of 841.03 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]-3,4-dihydroxy-N-methyloxolane-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]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID57387822
Molecular FormulaC48H56N8O6
Molecular Weight841.03 g/mol
Exact Mass840.43
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]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=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/C48H56N8O6/c1-47(2,3)34-24-31(25-35(37(34)57)48(4,5)6)43(60)53-32-20-18-28(19-21-32)22-23-50-46-54-41(51-26-33(29-14-10-8-11-15-29)30-16-12-9-13-17-30)36-42(55-46)56(27-52-36)45-39(59)38(58)40(62-45)44(61)49-7/h8-21,24-25,27,33,38-40,45,57-59H,22-23,26H2,1-7H3,(H,49,61)(H,53,60)(H2,50,51,54,55)/t38-,39+,40-,45+/m0/s1
InChIKeyOPDLTDYIRKUEAX-YHEPOBCMSA-N
XLogP6.64
TPSA195.78 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500841.03
LogP ≤ 56.64
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]-3,4-dihydroxy-N-methyloxolane-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]-3,4-dihydroxy-N-methyloxolane-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]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 57387822) 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]-3,4-dihydroxy-N-methyloxolane-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]-3,4-dihydroxy-N-methyloxolane-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]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=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]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is OPDLTDYIRKUEAX-YHEPOBCMSA-N. The full InChI is InChI=1S/C48H56N8O6/c1-47(2,3)34-24-31(25-35(37(34)57)48(4,5)6)43(60)53-32-20-18-28(19-21-32)22-23-50-46-54-41(51-26-33(29-14-10-8-11-15-29)30-16-12-9-13-17-30)36-42(55-46)56(27-52-36)45-39(59)38(58)40(62-45)44(61)49-7/h8-21,24-25,27,33,38-40,45,57-59H,22-23,26H2,1-7H3,(H,49,61)(H,53,60)(H2,50,51,54,55)/t38-,39+,40-,45+/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]-3,4-dihydroxy-N-methyloxolane-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]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 841.03 g/mol, XLogP of 6.64, 13 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]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 57387822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).