[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

C55H68F3N15O8 — CID 87082928

IUPAC[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(C(=O)NC5CCN(C(=O)NC6CCN(c7ccccn7)CC6)CC5)CC4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C55H68F3N15O8/c1-2-43(74)67-40-31-41(45(75)46(40)81-51(77)55(56,57)58)73-33-63-44-47(62-32-39(34-11-5-3-6-12-34)35-13-7-4-8-14-35)68-48(69-49(44)73)50(76)60-23-24-61-52(78)64-36-18-27-71(28-19-36)54(80)66-38-20-29-72(30-21-38)53(79)65-37-16-25-70(26-17-37)42-15-9-10-22-59-42/h3-15,22,33,36-41,45-46,75H,2,16-21,23-32H2,1H3,(H,60,76)(H,65,79)(H,66,80)(H,67,74)(H2,61,64,78)(H,62,68,69)/t40-,41+,45-,46+/m0/s1
InChIKeyOELBEKKZRZYNGI-SGOHTSIJSA-N
MW1124.24 g/mol
LogP4.19
Rot. Bonds17

About [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 87082928) has the molecular formula C55H68F3N15O8 and a molecular weight of 1124.24 g/mol. Its IUPAC name is [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
PubChem CID87082928
Molecular FormulaC55H68F3N15O8
Molecular Weight1124.24 g/mol
Exact Mass1123.53
IUPAC Name[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(C(=O)NC5CCN(C(=O)NC6CCN(c7ccccn7)CC6)CC5)CC4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C55H68F3N15O8/c1-2-43(74)67-40-31-41(45(75)46(40)81-51(77)55(56,57)58)73-33-63-44-47(62-32-39(34-11-5-3-6-12-34)35-13-7-4-8-14-35)68-48(69-49(44)73)50(76)60-23-24-61-52(78)64-36-18-27-71(28-19-36)54(80)66-38-20-29-72(30-21-38)53(79)65-37-16-25-70(26-17-37)42-15-9-10-22-59-42/h3-15,22,33,36-41,45-46,75H,2,16-21,23-32H2,1H3,(H,60,76)(H,65,79)(H,66,80)(H,67,74)(H2,61,64,78)(H,62,68,69)/t40-,41+,45-,46+/m0/s1
InChIKeyOELBEKKZRZYNGI-SGOHTSIJSA-N
XLogP4.19
TPSA282.30 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.24
LogP ≤ 54.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (CID 87082928) is [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(C(=O)NC5CCN(C(=O)NC6CCN(c7ccccn7)CC6)CC5)CC4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The InChIKey is OELBEKKZRZYNGI-SGOHTSIJSA-N. The full InChI is InChI=1S/C55H68F3N15O8/c1-2-43(74)67-40-31-41(45(75)46(40)81-51(77)55(56,57)58)73-33-63-44-47(62-32-39(34-11-5-3-6-12-34)35-13-7-4-8-14-35)68-48(69-49(44)73)50(76)60-23-24-61-52(78)64-36-18-27-71(28-19-36)54(80)66-38-20-29-72(30-21-38)53(79)65-37-16-25-70(26-17-37)42-15-9-10-22-59-42/h3-15,22,33,36-41,45-46,75H,2,16-21,23-32H2,1H3,(H,60,76)(H,65,79)(H,66,80)(H,67,74)(H2,61,64,78)(H,62,68,69)/t40-,41+,45-,46+/m0/s1.
What are the key properties of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 1124.24 g/mol, XLogP of 4.19, 17 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[[1-[[1-[(1-pyridin-2-ylpiperidin-4-yl)carbamoyl]piperidin-4-yl]carbamoyl]piperidin-4-yl]carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87082928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).