[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

C46H46F3N9O6 — CID 66630124

IUPAC[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5ccc(Oc6ccccc6)cc5)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C46H46F3N9O6/c1-2-37(59)54-35-24-36(40(39(35)60)64-43(61)46(47,48)49)58-27-51-38-41(50-25-34(28-12-6-3-7-13-28)29-14-8-4-9-15-29)55-44(56-42(38)58)57-23-22-31(26-57)53-45(62)52-30-18-20-33(21-19-30)63-32-16-10-5-11-17-32/h3-21,27,31,34-36,39-40,60H,2,22-26H2,1H3,(H,54,59)(H,50,55,56)(H2,52,53,62)/t31-,35+,36-,39-,40+/m1/s1
InChIKeyGGBRFAABLRTDLV-AIVGXDQGSA-N
MW877.93 g/mol
LogP6.94
Rot. Bonds14

About [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 66630124) has the molecular formula C46H46F3N9O6 and a molecular weight of 877.93 g/mol. Its IUPAC name is [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
PubChem CID66630124
Molecular FormulaC46H46F3N9O6
Molecular Weight877.93 g/mol
Exact Mass877.35
IUPAC Name[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5ccc(Oc6ccccc6)cc5)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C46H46F3N9O6/c1-2-37(59)54-35-24-36(40(39(35)60)64-43(61)46(47,48)49)58-27-51-38-41(50-25-34(28-12-6-3-7-13-28)29-14-8-4-9-15-29)55-44(56-42(38)58)57-23-22-31(26-57)53-45(62)52-30-18-20-33(21-19-30)63-32-16-10-5-11-17-32/h3-21,27,31,34-36,39-40,60H,2,22-26H2,1H3,(H,54,59)(H,50,55,56)(H2,52,53,62)/t31-,35+,36-,39-,40+/m1/s1
InChIKeyGGBRFAABLRTDLV-AIVGXDQGSA-N
XLogP6.94
TPSA184.86 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.93
LogP ≤ 56.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (CID 66630124) is [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5ccc(Oc6ccccc6)cc5)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The InChIKey is GGBRFAABLRTDLV-AIVGXDQGSA-N. The full InChI is InChI=1S/C46H46F3N9O6/c1-2-37(59)54-35-24-36(40(39(35)60)64-43(61)46(47,48)49)58-27-51-38-41(50-25-34(28-12-6-3-7-13-28)29-14-8-4-9-15-29)55-44(56-42(38)58)57-23-22-31(26-57)53-45(62)52-30-18-20-33(21-19-30)63-32-16-10-5-11-17-32/h3-21,27,31,34-36,39-40,60H,2,22-26H2,1H3,(H,54,59)(H,50,55,56)(H2,52,53,62)/t31-,35+,36-,39-,40+/m1/s1.
What are the key properties of [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 877.93 g/mol, XLogP of 6.94, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66630124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).