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

C47H48F3N9O6 — CID 66630762

IUPAC[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenylmethoxyphenyl)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(OCc6ccccc6)cc5)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C47H48F3N9O6/c1-2-38(60)55-36-24-37(41(40(36)61)65-44(62)47(48,49)50)59-28-52-39-42(51-25-35(30-14-8-4-9-15-30)31-16-10-5-11-17-31)56-45(57-43(39)59)58-23-22-33(26-58)54-46(63)53-32-18-20-34(21-19-32)64-27-29-12-6-3-7-13-29/h3-21,28,33,35-37,40-41,61H,2,22-27H2,1H3,(H,55,60)(H,51,56,57)(H2,53,54,63)/t33-,36+,37-,40-,41+/m1/s1
InChIKeyIIYRODUAQZWVLA-PMXRXOCNSA-N
MW891.95 g/mol
LogP6.72
Rot. Bonds15

About [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 66630762) has the molecular formula C47H48F3N9O6 and a molecular weight of 891.95 g/mol. Its IUPAC name is [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
PubChem CID66630762
Molecular FormulaC47H48F3N9O6
Molecular Weight891.95 g/mol
Exact Mass891.37
IUPAC Name[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenylmethoxyphenyl)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(OCc6ccccc6)cc5)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C47H48F3N9O6/c1-2-38(60)55-36-24-37(41(40(36)61)65-44(62)47(48,49)50)59-28-52-39-42(51-25-35(30-14-8-4-9-15-30)31-16-10-5-11-17-31)56-45(57-43(39)59)58-23-22-33(26-58)54-46(63)53-32-18-20-34(21-19-32)64-27-29-12-6-3-7-13-29/h3-21,28,33,35-37,40-41,61H,2,22-27H2,1H3,(H,55,60)(H,51,56,57)(H2,53,54,63)/t33-,36+,37-,40-,41+/m1/s1
InChIKeyIIYRODUAQZWVLA-PMXRXOCNSA-N
XLogP6.72
TPSA184.86 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.95
LogP ≤ 56.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (CID 66630762) is [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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(OCc6ccccc6)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-phenylmethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The InChIKey is IIYRODUAQZWVLA-PMXRXOCNSA-N. The full InChI is InChI=1S/C47H48F3N9O6/c1-2-38(60)55-36-24-37(41(40(36)61)65-44(62)47(48,49)50)59-28-52-39-42(51-25-35(30-14-8-4-9-15-30)31-16-10-5-11-17-31)56-45(57-43(39)59)58-23-22-33(26-58)54-46(63)53-32-18-20-34(21-19-32)64-27-29-12-6-3-7-13-29/h3-21,28,33,35-37,40-41,61H,2,22-27H2,1H3,(H,55,60)(H,51,56,57)(H2,53,54,63)/t33-,36+,37-,40-,41+/m1/s1.
What are the key properties of [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 891.95 g/mol, XLogP of 6.72, 15 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-phenylmethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66630762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).