2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate

C37H50Cl3F2N5O8 — CID 130187451

About 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 130187451) has the molecular formula C37H50Cl3F2N5O8 and a molecular weight of 837.19 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 130187451
• Molecular Formula: C37H50Cl3F2N5O8
• Molecular Weight: 837.19 g/mol
• Exact Mass: 835.27
• IUPAC Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(C)[C@H](OC(=O)C(/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)(CF)CF)C(O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
• InChI: InChI=1S/C37H50Cl3F2N5O8/c1-21(2)29(30(48)43-23(4)31(49)47-16-8-9-27(46-47)32(50)53-20-37(38,39)40)54-33(51)36(18-41,19-42)15-14-24-10-11-25-12-13-26(45-28(25)17-24)22(3)44-34(52)55-35(5,6)7/h10-15,17,21-23,27,29-30,43,46,48H,8-9,16,18-20H2,1-7H3,(H,44,52)/b15-14+/t22-,23+,27+,29+,30?/m1/s1
• InChIKey: OXKOYNXBCDEOKR-WVBXDJBISA-N
• XLogP: 6.03
• TPSA: 168.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.19
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate (CID 130187451) is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)[C@H](OC(=O)C(/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)(CF)CF)C(O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.

What is the InChIKey of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is OXKOYNXBCDEOKR-WVBXDJBISA-N. The full InChI is InChI=1S/C37H50Cl3F2N5O8/c1-21(2)29(30(48)43-23(4)31(49)47-16-8-9-27(46-47)32(50)53-20-37(38,39)40)54-33(51)36(18-41,19-42)15-14-24-10-11-25-12-13-26(45-28(25)17-24)22(3)44-34(52)55-35(5,6)7/h10-15,17,21-23,27,29-30,43,46,48H,8-9,16,18-20H2,1-7H3,(H,44,52)/b15-14+/t22-,23+,27+,29+,30?/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate?

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 837.19 g/mol, XLogP of 6.03, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-bis(fluoromethyl)-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-1-hydroxy-3-methylbutyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 130187451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).