(3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

C50H67F2N7O8 — CID 174216789

About (3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 174216789) has the molecular formula C50H67F2N7O8 and a molecular weight of 932.12 g/mol. Its IUPAC name is (3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 174216789
• Molecular Formula: C50H67F2N7O8
• Molecular Weight: 932.12 g/mol
• Exact Mass: 931.50
• IUPAC Name: (3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• SMILES: CCn1c(-c2cc(N3CCN4CCOC[C@@H]4C3)cnc2C(C)OC)c(CC(C)(C)CO)c2cc(-c3cc(CC(NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)O)N4)cc(C(F)F)c3)ccc21
• InChI: InChI=1S/C50H67F2N7O8/c1-9-58-42-13-12-32(33-19-31(20-34(22-33)45(51)52)21-41(54-48(64)67-49(3,4)5)46(61)59-14-10-11-40(55-59)47(62)63)23-37(42)39(25-50(6,7)29-60)44(58)38-24-35(26-53-43(38)30(2)65-8)57-16-15-56-17-18-66-28-36(56)27-57/h12-13,19-20,22-24,26,30,36,40-41,45,55,60H,9-11,14-18,21,25,27-29H2,1-8H3,(H,54,64)(H,62,63)/t30?,36-,40-,41?/m0/s1
• InChIKey: QPMHEDSIBHLATK-PQHGXSRQSA-N
• XLogP: 7.13
• TPSA: 170.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.12
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The IUPAC name of (3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (CID 174216789) is (3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The canonical SMILES for (3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is CCn1c(-c2cc(N3CCN4CCOC[C@@H]4C3)cnc2C(C)OC)c(CC(C)(C)CO)c2cc(-c3cc(CC(NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)O)N4)cc(C(F)F)c3)ccc21.

What is the InChIKey of (3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is QPMHEDSIBHLATK-PQHGXSRQSA-N. The full InChI is InChI=1S/C50H67F2N7O8/c1-9-58-42-13-12-32(33-19-31(20-34(22-33)45(51)52)21-41(54-48(64)67-49(3,4)5)46(61)59-14-10-11-40(55-59)47(62)63)23-37(42)39(25-50(6,7)29-60)44(58)38-24-35(26-53-43(38)30(2)65-8)57-16-15-56-17-18-66-28-36(56)27-57/h12-13,19-20,22-24,26,30,36,40-41,45,55,60H,9-11,14-18,21,25,27-29H2,1-8H3,(H,54,64)(H,62,63)/t30?,36-,40-,41?/m0/s1.

What are the key properties of (3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

(3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 932.12 g/mol, XLogP of 7.13, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 174216789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).