(2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid

C60H56Cl2F8N6O8S2 — CID 155021372

About (2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid

(2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid (PubChem CID 155021372) has the molecular formula C60H56Cl2F8N6O8S2 and a molecular weight of 1276.17 g/mol. Its IUPAC name is (2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid
• PubChem CID: 155021372
• Molecular Formula: C60H56Cl2F8N6O8S2
• Molecular Weight: 1276.17 g/mol
• Exact Mass: 1274.29
• IUPAC Name: (2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cc(C3CN4c5ccc(/C=C(\C)c6c(F)cccc6Cl)cc5N(S(=O)(=O)c5cccc(C(F)(F)F)c5)C[C@@H]4CN3C[C@H](O)CO)cc(C(F)(F)F)c1)C[C@@H]1CN([C@@H](C)C(=O)O)CCN21)c1c(F)cccc1Cl
• InChI: InChI=1S/C60H56Cl2F8N6O8S2/c1-34(56-47(61)9-5-11-49(56)63)19-37-13-15-51-53(21-37)76(29-42-27-71(17-18-73(42)51)36(3)58(79)80)86(83,84)46-24-39(23-41(26-46)60(68,69)70)55-32-74-43(28-72(55)31-44(78)33-77)30-75(85(81,82)45-8-4-7-40(25-45)59(65,66)67)54-22-38(14-16-52(54)74)20-35(2)57-48(62)10-6-12-50(57)64/h4-16,19-26,36,42-44,55,77-78H,17-18,27-33H2,1-3H3,(H,79,80)/b34-19+,35-20+/t36-,42-,43-,44-,55?/m0/s1
• InChIKey: SJBSJMFUIGCGTI-KYONYDCMSA-N
• XLogP: 11.40
• TPSA: 165.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.17
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid?

The IUPAC name of (2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid (CID 155021372) is (2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cc(C3CN4c5ccc(/C=C(\C)c6c(F)cccc6Cl)cc5N(S(=O)(=O)c5cccc(C(F)(F)F)c5)C[C@@H]4CN3C[C@H](O)CO)cc(C(F)(F)F)c1)C[C@@H]1CN([C@@H](C)C(=O)O)CCN21)c1c(F)cccc1Cl.

What is the InChIKey of (2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid?

The InChIKey is SJBSJMFUIGCGTI-KYONYDCMSA-N. The full InChI is InChI=1S/C60H56Cl2F8N6O8S2/c1-34(56-47(61)9-5-11-49(56)63)19-37-13-15-51-53(21-37)76(29-42-27-71(17-18-73(42)51)36(3)58(79)80)86(83,84)46-24-39(23-41(26-46)60(68,69)70)55-32-74-43(28-72(55)31-44(78)33-77)30-75(85(81,82)45-8-4-7-40(25-45)59(65,66)67)54-22-38(14-16-52(54)74)20-35(2)57-48(62)10-6-12-50(57)64/h4-16,19-26,36,42-44,55,77-78H,17-18,27-33H2,1-3H3,(H,79,80)/b34-19+,35-20+/t36-,42-,43-,44-,55?/m0/s1.

What are the key properties of (2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid?

(2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid has a molecular weight of 1276.17 g/mol, XLogP of 11.40, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid is sourced from PubChem (CID 155021372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).