methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate

C54H73F2N7O8 — CID 166115993

About methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate

methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate (PubChem CID 166115993) has the molecular formula C54H73F2N7O8 and a molecular weight of 986.21 g/mol. Its IUPAC name is methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 166115993
• Molecular Formula: C54H73F2N7O8
• Molecular Weight: 986.21 g/mol
• Exact Mass: 985.55
• IUPAC Name: methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
• SMILES: CCn1c(-c2cc(N3CCN4CCCC[C@@H]4C3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)OC)N4)cc(C(F)F)c3)ccc21
• InChI: InChI=1S/C54H73F2N7O8/c1-11-62-46-18-17-36(37-23-35(24-38(26-37)49(55)56)25-45(58-52(67)71-53(4,5)6)50(65)63-20-14-16-44(59-63)51(66)69-10)27-41(46)43(29-54(7,8)32-70-34(3)64)48(62)42-28-40(30-57-47(42)33(2)68-9)61-22-21-60-19-13-12-15-39(60)31-61/h17-18,23-24,26-28,30,33,39,44-45,49,59H,11-16,19-22,25,29,31-32H2,1-10H3,(H,58,67)/t33-,39+,44-,45-/m0/s1
• InChIKey: KFYISOFWFKQDOB-LIMTTXPVSA-N
• XLogP: 8.95
• TPSA: 156.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.21
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate (CID 166115993) is methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate is CCn1c(-c2cc(N3CCN4CCCC[C@@H]4C3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)OC)N4)cc(C(F)F)c3)ccc21.

What is the InChIKey of methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?

The InChIKey is KFYISOFWFKQDOB-LIMTTXPVSA-N. The full InChI is InChI=1S/C54H73F2N7O8/c1-11-62-46-18-17-36(37-23-35(24-38(26-37)49(55)56)25-45(58-52(67)71-53(4,5)6)50(65)63-20-14-16-44(59-63)51(66)69-10)27-41(46)43(29-54(7,8)32-70-34(3)64)48(62)42-28-40(30-57-47(42)33(2)68-9)61-22-21-60-19-13-12-15-39(60)31-61/h17-18,23-24,26-28,30,33,39,44-45,49,59H,11-16,19-22,25,29,31-32H2,1-10H3,(H,58,67)/t33-,39+,44-,45-/m0/s1.

What are the key properties of methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?

methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate has a molecular weight of 986.21 g/mol, XLogP of 8.95, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 166115993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).