[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate

C71H79FN14O17S — CID 155721351

About [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 155721351) has the molecular formula C71H79FN14O17S and a molecular weight of 1451.56 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
• PubChem CID: 155721351
• Molecular Formula: C71H79FN14O17S
• Molecular Weight: 1451.56 g/mol
• Exact Mass: 1450.55
• IUPAC Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](OS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5cncnc54)[C@H](F)[C@@H]3O)[C@H](n3cnc4c(=O)[nH]c(NC(=O)c5ccccc5CN(C)C(=O)OCc5ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc5)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C71H79FN14O17S/c1-40(2)56(80-68(92)102-70(4,5)6)63(90)78-41(3)61(88)79-47-25-19-42(20-26-47)35-98-69(93)84(7)34-43-15-13-14-18-51(43)62(89)82-67-81-60-57(64(91)83-67)76-39-86(60)65-53(103-104(94,95)77-33-54-58(87)55(72)66(101-54)85-38-75-52-32-73-37-74-59(52)85)31-50(100-65)36-99-71(44-16-11-10-12-17-44,45-21-27-48(96-8)28-22-45)46-23-29-49(97-9)30-24-46/h10-30,32,37-41,50,53-56,58,65-66,77,87H,31,33-36H2,1-9H3,(H,78,90)(H,79,88)(H,80,92)(H2,81,82,83,89,91)/t41-,50-,53+,54+,55+,56-,58+,65+,66+/m0/s1
• InChIKey: RPPASFYJQYCWDK-VKLZTXGQSA-N
• XLogP: 7.10
• TPSA: 384.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1451.56
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate (CID 155721351) is [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate is COc1ccc(C(OC[C@@H]2C[C@@H](OS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5cncnc54)[C@H](F)[C@@H]3O)[C@H](n3cnc4c(=O)[nH]c(NC(=O)c5ccccc5CN(C)C(=O)OCc5ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc5)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The InChIKey is RPPASFYJQYCWDK-VKLZTXGQSA-N. The full InChI is InChI=1S/C71H79FN14O17S/c1-40(2)56(80-68(92)102-70(4,5)6)63(90)78-41(3)61(88)79-47-25-19-42(20-26-47)35-98-69(93)84(7)34-43-15-13-14-18-51(43)62(89)82-67-81-60-57(64(91)83-67)76-39-86(60)65-53(103-104(94,95)77-33-54-58(87)55(72)66(101-54)85-38-75-52-32-73-37-74-59(52)85)31-50(100-65)36-99-71(44-16-11-10-12-17-44,45-21-27-48(96-8)28-22-45)46-23-29-49(97-9)30-24-46/h10-30,32,37-41,50,53-56,58,65-66,77,87H,31,33-36H2,1-9H3,(H,78,90)(H,79,88)(H,80,92)(H2,81,82,83,89,91)/t41-,50-,53+,54+,55+,56-,58+,65+,66+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 1451.56 g/mol, XLogP of 7.10, 27 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 155721351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).