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

C52H71N7O8 — CID 166116060

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

methyl (3S)-1-[(2S)-3-[3-[2-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate (PubChem CID 166116060) has the molecular formula C52H71N7O8 and a molecular weight of 922.18 g/mol. Its IUPAC name is methyl (3S)-1-[(2S)-3-[3-[2-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-1-[(2S)-3-[3-[2-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 166116060
• Molecular Formula: C52H71N7O8
• Molecular Weight: 922.18 g/mol
• Exact Mass: 921.54
• IUPAC Name: methyl (3S)-1-[(2S)-3-[3-[2-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
• SMILES: CCn1c(-c2cc(N3CCN4CCC[C@@H]4C3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)OC)N4)c3)ccc21
• InChI: InChI=1S/C52H71N7O8/c1-11-58-45-20-19-37(36-16-12-15-35(25-36)26-44(54-50(63)67-51(4,5)6)48(61)59-22-14-18-43(55-59)49(62)65-10)27-40(45)42(29-52(7,8)32-66-34(3)60)47(58)41-28-39(30-53-46(41)33(2)64-9)57-24-23-56-21-13-17-38(56)31-57/h12,15-16,19-20,25,27-28,30,33,38,43-44,55H,11,13-14,17-18,21-24,26,29,31-32H2,1-10H3,(H,54,63)/t33-,38+,43-,44-/m0/s1
• InChIKey: AEPGWRSRQGYAFB-OLKDTOCUSA-N
• XLogP: 7.62
• TPSA: 156.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.18
LogP ≤ 5	7.62
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-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of methyl (3S)-1-[(2S)-3-[3-[2-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate (CID 166116060) is methyl (3S)-1-[(2S)-3-[3-[2-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]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-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for methyl (3S)-1-[(2S)-3-[3-[2-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate is CCn1c(-c2cc(N3CCN4CCC[C@@H]4C3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)OC)N4)c3)ccc21.

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

The InChIKey is AEPGWRSRQGYAFB-OLKDTOCUSA-N. The full InChI is InChI=1S/C52H71N7O8/c1-11-58-45-20-19-37(36-16-12-15-35(25-36)26-44(54-50(63)67-51(4,5)6)48(61)59-22-14-18-43(55-59)49(62)65-10)27-40(45)42(29-52(7,8)32-66-34(3)60)47(58)41-28-39(30-53-46(41)33(2)64-9)57-24-23-56-21-13-17-38(56)31-57/h12,15-16,19-20,25,27-28,30,33,38,43-44,55H,11,13-14,17-18,21-24,26,29,31-32H2,1-10H3,(H,54,63)/t33-,38+,43-,44-/m0/s1.

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

methyl (3S)-1-[(2S)-3-[3-[2-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate has a molecular weight of 922.18 g/mol, XLogP of 7.62, 15 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-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 166116060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).