(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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

C51H66F3N7O9 — CID 174216655

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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 174216655) has the molecular formula C51H66F3N7O9 and a molecular weight of 978.12 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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 174216655
• Molecular Formula: C51H66F3N7O9
• Molecular Weight: 978.12 g/mol
• Exact Mass: 977.49
• 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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• SMILES: COC(C)c1ncc(N2CCN3CCOC[C@@H]3C2)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(CC(NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)O)N4)c3)ccc2n1CC(F)(F)F
• InChI: InChI=1S/C51H66F3N7O9/c1-31(67-8)44-39(24-36(26-55-44)59-18-17-58-19-20-68-28-37(58)27-59)45-40(25-50(6,7)30-69-32(2)62)38-23-35(14-15-43(38)60(45)29-51(52,53)54)34-12-9-11-33(21-34)22-42(56-48(66)70-49(3,4)5)46(63)61-16-10-13-41(57-61)47(64)65/h9,11-12,14-15,21,23-24,26,31,37,41-42,57H,10,13,16-20,22,25,27-30H2,1-8H3,(H,56,66)(H,64,65)/t31?,37-,41-,42?/m0/s1
• InChIKey: HDGAYINGKOUNLG-FKSKZDACSA-N
• XLogP: 7.31
• TPSA: 177.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.12
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (CID 174216655) 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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is COC(C)c1ncc(N2CCN3CCOC[C@@H]3C2)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(CC(NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)O)N4)c3)ccc2n1CC(F)(F)F.

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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is HDGAYINGKOUNLG-FKSKZDACSA-N. The full InChI is InChI=1S/C51H66F3N7O9/c1-31(67-8)44-39(24-36(26-55-44)59-18-17-58-19-20-68-28-37(58)27-59)45-40(25-50(6,7)30-69-32(2)62)38-23-35(14-15-43(38)60(45)29-51(52,53)54)34-12-9-11-33(21-34)22-42(56-48(66)70-49(3,4)5)46(63)61-16-10-13-41(57-61)47(64)65/h9,11-12,14-15,21,23-24,26,31,37,41-42,57H,10,13,16-20,22,25,27-30H2,1-8H3,(H,56,66)(H,64,65)/t31?,37-,41-,42?/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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 978.12 g/mol, XLogP of 7.31, 15 rotatable bonds, 3 hydrogen bond donors, and 13 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]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 174216655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).