[(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate

C48H66N8O9S — CID 175553993

About [(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate

[(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate (PubChem CID 175553993) has the molecular formula C48H66N8O9S and a molecular weight of 931.17 g/mol. Its IUPAC name is [(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate
• PubChem CID: 175553993
• Molecular Formula: C48H66N8O9S
• Molecular Weight: 931.17 g/mol
• Exact Mass: 930.47
• IUPAC Name: [(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate
• SMILES: CCn1c(-c2cc(N3CCN4CCOC[C@@H]4C3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3csc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(=O)C4CCCNN4)n3)ccc21
• InChI: InChI=1S/C48H66N8O9S/c1-10-56-40-14-13-31(39-27-66-41(51-39)22-38(52-46(60)65-47(4,5)6)45(59)64-44(58)37-12-11-15-50-53-37)20-34(40)36(23-48(7,8)28-63-30(3)57)43(56)35-21-32(24-49-42(35)29(2)61-9)55-17-16-54-18-19-62-26-33(54)25-55/h13-14,20-21,24,27,29,33,37-38,50,53H,10-12,15-19,22-23,25-26,28H2,1-9H3,(H,52,60)/t29-,33-,37?,38-/m0/s1
• InChIKey: QKZLWHAXGUBDGD-FLQSJDNBSA-N
• XLogP: 5.97
• TPSA: 187.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.17
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate?

The IUPAC name of [(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate (CID 175553993) is [(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate.

What is the SMILES notation for [(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate?

The canonical SMILES for [(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate is CCn1c(-c2cc(N3CCN4CCOC[C@@H]4C3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3csc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(=O)C4CCCNN4)n3)ccc21.

What is the InChIKey of [(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate?

The InChIKey is QKZLWHAXGUBDGD-FLQSJDNBSA-N. The full InChI is InChI=1S/C48H66N8O9S/c1-10-56-40-14-13-31(39-27-66-41(51-39)22-38(52-46(60)65-47(4,5)6)45(59)64-44(58)37-12-11-15-50-53-37)20-34(40)36(23-48(7,8)28-63-30(3)57)43(56)35-21-32(24-49-42(35)29(2)61-9)55-17-16-54-18-19-62-26-33(54)25-55/h13-14,20-21,24,27,29,33,37-38,50,53H,10-12,15-19,22-23,25-26,28H2,1-9H3,(H,52,60)/t29-,33-,37?,38-/m0/s1.

What are the key properties of [(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate?

[(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate has a molecular weight of 931.17 g/mol, XLogP of 5.97, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate is sourced from PubChem (CID 175553993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).