tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid

C38H47F3N8O9 — CID 66630678

IUPACtert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CC[C@@H](NC(=O)OC(C)(C)C)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C36H46N8O7.C2HF3O2/c1-5-28(47)40-26-16-27(31(49)30(26)48)44-19-38-29-32(37-17-25(20-6-10-23(45)11-7-20)21-8-12-24(46)13-9-21)41-34(42-33(29)44)43-15-14-22(18-43)39-35(50)51-36(2,3)4;3-2(4,5)1(6)7/h6-13,19,22,25-27,30-31,45-46,48-49H,5,14-18H2,1-4H3,(H,39,50)(H,40,47)(H,37,41,42);(H,6,7)/t22-,26+,27-,30-,31+;/m1./s1
InChIKeyUVGATVGOHSKCIM-YRATYZPLSA-N
MW816.83 g/mol
LogP3.78
Rot. Bonds10

About tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 66630678) has the molecular formula C38H47F3N8O9 and a molecular weight of 816.83 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID66630678
Molecular FormulaC38H47F3N8O9
Molecular Weight816.83 g/mol
Exact Mass816.34
IUPAC Nametert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CC[C@@H](NC(=O)OC(C)(C)C)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C36H46N8O7.C2HF3O2/c1-5-28(47)40-26-16-27(31(49)30(26)48)44-19-38-29-32(37-17-25(20-6-10-23(45)11-7-20)21-8-12-24(46)13-9-21)41-34(42-33(29)44)43-15-14-22(18-43)39-35(50)51-36(2,3)4;3-2(4,5)1(6)7/h6-13,19,22,25-27,30-31,45-46,48-49H,5,14-18H2,1-4H3,(H,39,50)(H,40,47)(H,37,41,42);(H,6,7)/t22-,26+,27-,30-,31+;/m1./s1
InChIKeyUVGATVGOHSKCIM-YRATYZPLSA-N
XLogP3.78
TPSA244.52 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.83
LogP ≤ 53.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid (CID 66630678) is tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CC[C@@H](NC(=O)OC(C)(C)C)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is UVGATVGOHSKCIM-YRATYZPLSA-N. The full InChI is InChI=1S/C36H46N8O7.C2HF3O2/c1-5-28(47)40-26-16-27(31(49)30(26)48)44-19-38-29-32(37-17-25(20-6-10-23(45)11-7-20)21-8-12-24(46)13-9-21)41-34(42-33(29)44)43-15-14-22(18-43)39-35(50)51-36(2,3)4;3-2(4,5)1(6)7/h6-13,19,22,25-27,30-31,45-46,48-49H,5,14-18H2,1-4H3,(H,39,50)(H,40,47)(H,37,41,42);(H,6,7)/t22-,26+,27-,30-,31+;/m1./s1.
What are the key properties of tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid?
tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 816.83 g/mol, XLogP of 3.78, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66630678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).