[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C53H65FN20O19P2 — CID 155613886

IUPAC[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCC(C)[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)O[C@@H]2[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C53H65FN20O19P2/c1-27(2)36(68-34(75)19-65-70-57)48(78)67-31(11-8-16-58-51(56)79)47(77)66-30-14-12-28(13-15-30)20-86-52(80)71(3)17-18-72(4)53(81)91-41-40-33(90-50(41)74-25-63-37-42(55)59-23-61-44(37)74)22-88-94(82,83)92-39-32(21-87-95(84,85)93-40)89-49(35(39)54)73-26-64-38-43(60-24-62-45(38)73)69-46(76)29-9-6-5-7-10-29/h5-7,9-10,12-15,23-27,31-33,35-36,39-41,49-50H,8,11,16-22H2,1-4H3,(H,66,77)(H,67,78)(H,68,75)(H,82,83)(H,84,85)(H2,55,59,61)(H3,56,58,79)(H,60,62,69,76)/t31-,32+,33+,35+,36-,39+,40+,41+,49+,50+/m0/s1
InChIKeyNXYHNADWBJABLF-FYUXUSMLSA-N
MW1367.17 g/mol
LogP2.68
Rot. Bonds22

About [4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 155613886) has the molecular formula C53H65FN20O19P2 and a molecular weight of 1367.17 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID155613886
Molecular FormulaC53H65FN20O19P2
Molecular Weight1367.17 g/mol
Exact Mass1366.42
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCC(C)[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)O[C@@H]2[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C53H65FN20O19P2/c1-27(2)36(68-34(75)19-65-70-57)48(78)67-31(11-8-16-58-51(56)79)47(77)66-30-14-12-28(13-15-30)20-86-52(80)71(3)17-18-72(4)53(81)91-41-40-33(90-50(41)74-25-63-37-42(55)59-23-61-44(37)74)22-88-94(82,83)92-39-32(21-87-95(84,85)93-40)89-49(35(39)54)73-26-64-38-43(60-24-62-45(38)73)69-46(76)29-9-6-5-7-10-29/h5-7,9-10,12-15,23-27,31-33,35-36,39-41,49-50H,8,11,16-22H2,1-4H3,(H,66,77)(H,67,78)(H,68,75)(H,82,83)(H,84,85)(H2,55,59,61)(H3,56,58,79)(H,60,62,69,76)/t31-,32+,33+,35+,36-,39+,40+,41+,49+,50+/m0/s1
InChIKeyNXYHNADWBJABLF-FYUXUSMLSA-N
XLogP2.68
TPSA522.56 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.17
LogP ≤ 52.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate 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

[(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate
CID 166633643
[(4aR,6S,7S,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] 2-(methylamino)benzoate
CID 44444988
[(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate
CID 70686946
[(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-3-yl] 2-(methylamino)benzoate
CID 135411101
methyl 3-{(1R,3S,3aS,13R)-8-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,4,5,6,8-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-3-yl}benzoate (non-preferred name)
CID 172651708
methyl (2S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-6-[(2R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]-2-(trifluoromethoxymethylideneamino)hexanoate
CID 89534616
methyl (2S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-6-[(2R,4S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 89534643
methyl (2S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-6-[(2R,4S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]-2-(trifluoromethoxymethylideneamino)hexanoate
CID 117637106
N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide
CID 130244864
N-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 130245269
N-[9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 130245398
N-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-12-(2-cyanoethoxy)-20-fluoro-4-hydroxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4lambda5,12lambda5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide
CID 137102666

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 155613886) is [4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CC(C)[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)O[C@@H]2[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is NXYHNADWBJABLF-FYUXUSMLSA-N. The full InChI is InChI=1S/C53H65FN20O19P2/c1-27(2)36(68-34(75)19-65-70-57)48(78)67-31(11-8-16-58-51(56)79)47(77)66-30-14-12-28(13-15-30)20-86-52(80)71(3)17-18-72(4)53(81)91-41-40-33(90-50(41)74-25-63-37-42(55)59-23-61-44(37)74)22-88-94(82,83)92-39-32(21-87-95(84,85)93-40)89-49(35(39)54)73-26-64-38-43(60-24-62-45(38)73)69-46(76)29-9-6-5-7-10-29/h5-7,9-10,12-15,23-27,31-33,35-36,39-41,49-50H,8,11,16-22H2,1-4H3,(H,66,77)(H,67,78)(H,68,75)(H,82,83)(H,84,85)(H2,55,59,61)(H3,56,58,79)(H,60,62,69,76)/t31-,32+,33+,35+,36-,39+,40+,41+,49+,50+/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1367.17 g/mol, XLogP of 2.68, 22 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 155613886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).