benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C69H88F3N11O14 — CID 138695661

About benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 138695661) has the molecular formula C69H88F3N11O14 and a molecular weight of 1352.52 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 138695661
• Molecular Formula: C69H88F3N11O14
• Molecular Weight: 1352.52 g/mol
• Exact Mass: 1351.65
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOCCNCc3nn(C)cc3NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C69H88F3N11O14/c1-45(81(9)65(88)96-42-46-16-11-10-12-17-46)60(84)78-59(67(2,3)4)64(87)82-40-50-36-51(23-22-48(50)37-57(82)62(86)75-53-21-15-19-47-18-13-14-20-52(47)53)94-35-34-93-33-32-92-31-30-91-29-28-90-27-26-73-39-54-55(41-80(8)79-54)76-61(85)56-43-95-63(77-56)49-24-25-74-58(38-49)83(44-69(70,71)72)66(89)97-68(5,6)7/h10-14,16-18,20,22-25,36,38,41,43,45,53,57,59,73H,15,19,21,26-35,37,39-40,42,44H2,1-9H3,(H,75,86)(H,76,85)(H,78,84)/t45-,53+,57-,59+/m0/s1
• InChIKey: GGHMSWCTLDQEAH-CRRVASLASA-N
• XLogP: 8.90
• TPSA: 281.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.52
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 138695661) is benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOCCNCc3nn(C)cc3NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is GGHMSWCTLDQEAH-CRRVASLASA-N. The full InChI is InChI=1S/C69H88F3N11O14/c1-45(81(9)65(88)96-42-46-16-11-10-12-17-46)60(84)78-59(67(2,3)4)64(87)82-40-50-36-51(23-22-48(50)37-57(82)62(86)75-53-21-15-19-47-18-13-14-20-52(47)53)94-35-34-93-33-32-92-31-30-91-29-28-90-27-26-73-39-54-55(41-80(8)79-54)76-61(85)56-43-95-63(77-56)49-24-25-74-58(38-49)83(44-69(70,71)72)66(89)97-68(5,6)7/h10-14,16-18,20,22-25,36,38,41,43,45,53,57,59,73H,15,19,21,26-35,37,39-40,42,44H2,1-9H3,(H,75,86)(H,76,85)(H,78,84)/t45-,53+,57-,59+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1352.52 g/mol, XLogP of 8.90, 31 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[(3S)-7-[2-[2-[2-[2-[2-[[1-methyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 138695661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).