ethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate

C39H41F3N10O7 — CID 87748370

IUPACethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(NC(=O)C(F)(F)F)O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NCc5ccncc5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C39H41F3N10O7/c1-2-58-35(56)38(50-34(55)39(40,41)42)30(54)29(53)33(59-38)52-22-46-28-31(44-20-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25)48-36(49-32(28)52)51-18-15-26(21-51)47-37(57)45-19-23-13-16-43-17-14-23/h3-14,16-17,22,26-27,29-30,33,53-54H,2,15,18-21H2,1H3,(H,50,55)(H,44,48,49)(H2,45,47,57)/t26-,29-,30+,33-,38+/m1/s1
InChIKeyWTLVIFMLVPYZJF-XACQLJBNSA-N
MW818.81 g/mol
LogP2.73
Rot. Bonds13

About ethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate

ethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate (PubChem CID 87748370) has the molecular formula C39H41F3N10O7 and a molecular weight of 818.81 g/mol. Its IUPAC name is ethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate
PubChem CID87748370
Molecular FormulaC39H41F3N10O7
Molecular Weight818.81 g/mol
Exact Mass818.31
IUPAC Nameethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(NC(=O)C(F)(F)F)O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NCc5ccncc5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C39H41F3N10O7/c1-2-58-35(56)38(50-34(55)39(40,41)42)30(54)29(53)33(59-38)52-22-46-28-31(44-20-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25)48-36(49-32(28)52)51-18-15-26(21-51)47-37(57)45-19-23-13-16-43-17-14-23/h3-14,16-17,22,26-27,29-30,33,53-54H,2,15,18-21H2,1H3,(H,50,55)(H,44,48,49)(H2,45,47,57)/t26-,29-,30+,33-,38+/m1/s1
InChIKeyWTLVIFMLVPYZJF-XACQLJBNSA-N
XLogP2.73
TPSA217.98 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.81
LogP ≤ 52.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze ethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate (CID 87748370) is ethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate is CCOC(=O)[C@@]1(NC(=O)C(F)(F)F)O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NCc5ccncc5)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of ethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate?
The InChIKey is WTLVIFMLVPYZJF-XACQLJBNSA-N. The full InChI is InChI=1S/C39H41F3N10O7/c1-2-58-35(56)38(50-34(55)39(40,41)42)30(54)29(53)33(59-38)52-22-46-28-31(44-20-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25)48-36(49-32(28)52)51-18-15-26(21-51)47-37(57)45-19-23-13-16-43-17-14-23/h3-14,16-17,22,26-27,29-30,33,53-54H,2,15,18-21H2,1H3,(H,50,55)(H,44,48,49)(H2,45,47,57)/t26-,29-,30+,33-,38+/m1/s1.
What are the key properties of ethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate?
ethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate has a molecular weight of 818.81 g/mol, XLogP of 2.73, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-4-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxy-2-[(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate is sourced from PubChem (CID 87748370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).