(3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

C50H72N8O9 — CID 174216768

About (3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 174216768) has the molecular formula C50H72N8O9 and a molecular weight of 929.17 g/mol. Its IUPAC name is (3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 174216768
• Molecular Formula: C50H72N8O9
• Molecular Weight: 929.17 g/mol
• Exact Mass: 928.54
• IUPAC Name: (3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-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)COC(C)=O)c2cc(C3=CCCN(CC(NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)O)N4)C3)ccc21
• InChI: InChI=1S/C50H72N8O9/c1-10-57-43-16-15-34(35-13-11-17-54(27-35)29-42(52-48(63)67-49(4,5)6)46(60)58-18-12-14-41(53-58)47(61)62)23-38(43)40(25-50(7,8)31-66-33(3)59)45(57)39-24-36(26-51-44(39)32(2)64-9)56-20-19-55-21-22-65-30-37(55)28-56/h13,15-16,23-24,26,32,37,41-42,53H,10-12,14,17-22,25,27-31H2,1-9H3,(H,52,63)(H,61,62)/t32?,37-,41-,42?/m0/s1
• InChIKey: XUVBDHXCIJUVKR-QPDJWAGOSA-N
• XLogP: 5.65
• TPSA: 180.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.17
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The IUPAC name of (3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (CID 174216768) is (3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The canonical SMILES for (3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-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)COC(C)=O)c2cc(C3=CCCN(CC(NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)O)N4)C3)ccc21.

What is the InChIKey of (3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is XUVBDHXCIJUVKR-QPDJWAGOSA-N. The full InChI is InChI=1S/C50H72N8O9/c1-10-57-43-16-15-34(35-13-11-17-54(27-35)29-42(52-48(63)67-49(4,5)6)46(60)58-18-12-14-41(53-58)47(61)62)23-38(43)40(25-50(7,8)31-66-33(3)59)45(57)39-24-36(26-51-44(39)32(2)64-9)56-20-19-55-21-22-65-30-37(55)28-56/h13,15-16,23-24,26,32,37,41-42,53H,10-12,14,17-22,25,27-31H2,1-9H3,(H,52,63)(H,61,62)/t32?,37-,41-,42?/m0/s1.

What are the key properties of (3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

(3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 929.17 g/mol, XLogP of 5.65, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-[5-[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-ethylindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 174216768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).