N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide

C56H68F9N10O9P — CID 100948302

IUPACN-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C56H68F9N10O9P/c1-37(2)75(38(3)4)85(82-32-12-25-66)84-44-33-46(83-45(44)34-81-53(39-15-8-7-9-16-39,40-17-21-42(79-5)22-18-40)41-19-23-43(80-6)24-20-41)74-36-71-47-48(69-35-70-49(47)74)67-26-13-30-72(51(77)55(60,61)62)28-10-11-29-73(52(78)56(63,64)65)31-14-27-68-50(76)54(57,58)59/h7-9,15-24,35-38,44-46H,10-14,26-34H2,1-6H3,(H,68,76)(H,67,69,70)/t44-,45+,46+,85?/m0/s1
InChIKeyGPBLRJYNJHPFEJ-VMNSADRTSA-N
MW1227.18 g/mol
LogP10.23
Rot. Bonds31

About N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide

N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide (PubChem CID 100948302) has the molecular formula C56H68F9N10O9P and a molecular weight of 1227.18 g/mol. Its IUPAC name is N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide
PubChem CID100948302
Molecular FormulaC56H68F9N10O9P
Molecular Weight1227.18 g/mol
Exact Mass1226.48
IUPAC NameN-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C56H68F9N10O9P/c1-37(2)75(38(3)4)85(82-32-12-25-66)84-44-33-46(83-45(44)34-81-53(39-15-8-7-9-16-39,40-17-21-42(79-5)22-18-40)41-19-23-43(80-6)24-20-41)74-36-71-47-48(69-35-70-49(47)74)67-26-13-30-72(51(77)55(60,61)62)28-10-11-29-73(52(78)56(63,64)65)31-14-27-68-50(76)54(57,58)59/h7-9,15-24,35-38,44-46H,10-14,26-34H2,1-6H3,(H,68,76)(H,67,69,70)/t44-,45+,46+,85?/m0/s1
InChIKeyGPBLRJYNJHPFEJ-VMNSADRTSA-N
XLogP10.23
TPSA207.76 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.18
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide
CID 15403875
N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-2-methylpropanamide
CID 172642912
[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate
CID 102002853
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 101131138
N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-4-(3-oxo-6-phenylhexyl)benzamide
CID 161059473
N-[5-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-2,2,2-trifluoroacetamide
CID 15450754
N-[7-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 162237791
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 155886473
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide
CID 101062276
(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide
CID 10996403
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide
CID 11636528
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99651541

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide (CID 100948302) is N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is GPBLRJYNJHPFEJ-VMNSADRTSA-N. The full InChI is InChI=1S/C56H68F9N10O9P/c1-37(2)75(38(3)4)85(82-32-12-25-66)84-44-33-46(83-45(44)34-81-53(39-15-8-7-9-16-39,40-17-21-42(79-5)22-18-40)41-19-23-43(80-6)24-20-41)74-36-71-47-48(69-35-70-49(47)74)67-26-13-30-72(51(77)55(60,61)62)28-10-11-29-73(52(78)56(63,64)65)31-14-27-68-50(76)54(57,58)59/h7-9,15-24,35-38,44-46H,10-14,26-34H2,1-6H3,(H,68,76)(H,67,69,70)/t44-,45+,46+,85?/m0/s1.
What are the key properties of N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide?
N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 1227.18 g/mol, XLogP of 10.23, 31 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 100948302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).