N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide

C38H50N8O7 — CID 46887673

IUPACN-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(NC(=O)CCC(=O)NCCc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H50N8O7/c1-37(2,3)24-16-22(17-25(29(24)49)38(4,5)6)14-15-40-26(47)12-13-27(48)45-23-10-8-21(9-11-23)18-41-33-28-34(43-19-42-33)46(20-44-28)36-31(51)30(50)32(53-36)35(52)39-7/h8-11,16-17,19-20,30-32,36,49-51H,12-15,18H2,1-7H3,(H,39,52)(H,40,47)(H,45,48)(H,41,42,43)/t30-,31+,32-,36+/m0/s1
InChIKeyVXXNUWWLPWLLIW-BSYZOHBLSA-N
MW730.87 g/mol
LogP3.18
Rot. Bonds12

About N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide

N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide (PubChem CID 46887673) has the molecular formula C38H50N8O7 and a molecular weight of 730.87 g/mol. Its IUPAC name is N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide.

Molecular Properties

Compound NameN-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide
PubChem CID46887673
Molecular FormulaC38H50N8O7
Molecular Weight730.87 g/mol
Exact Mass730.38
IUPAC NameN-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(NC(=O)CCC(=O)NCCc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H50N8O7/c1-37(2,3)24-16-22(17-25(29(24)49)38(4,5)6)14-15-40-26(47)12-13-27(48)45-23-10-8-21(9-11-23)18-41-33-28-34(43-19-42-33)46(20-44-28)36-31(51)30(50)32(53-36)35(52)39-7/h8-11,16-17,19-20,30-32,36,49-51H,12-15,18H2,1-7H3,(H,39,52)(H,40,47)(H,45,48)(H,41,42,43)/t30-,31+,32-,36+/m0/s1
InChIKeyVXXNUWWLPWLLIW-BSYZOHBLSA-N
XLogP3.18
TPSA212.85 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 53.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide?
The IUPAC name of N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide (CID 46887673) is N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide.
What is the SMILES notation for N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide?
The canonical SMILES for N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(NC(=O)CCC(=O)NCCc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide?
The InChIKey is VXXNUWWLPWLLIW-BSYZOHBLSA-N. The full InChI is InChI=1S/C38H50N8O7/c1-37(2,3)24-16-22(17-25(29(24)49)38(4,5)6)14-15-40-26(47)12-13-27(48)45-23-10-8-21(9-11-23)18-41-33-28-34(43-19-42-33)46(20-44-28)36-31(51)30(50)32(53-36)35(52)39-7/h8-11,16-17,19-20,30-32,36,49-51H,12-15,18H2,1-7H3,(H,39,52)(H,40,47)(H,45,48)(H,41,42,43)/t30-,31+,32-,36+/m0/s1.
What are the key properties of N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide?
N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide has a molecular weight of 730.87 g/mol, XLogP of 3.18, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N'-[4-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]butanediamide is sourced from PubChem (CID 46887673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).