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-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C37H48Cl3F2N5O8 — CID 86706161

IUPAC2,2,2-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-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(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
InChIInChI=1S/C37H48Cl3F2N5O8/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/h10-15,17,21-23,27,29,46H,8-9,16,18-20H2,1-7H3,(H,43,48)(H,44,52)/b15-14+/t22-,23+,27+,29+/m1/s1
InChIKeyFBTBUWYAOJECFU-ZKVVMQPWSA-N
MW835.17 g/mol
LogP6.24
Rot. Bonds14

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-3-methylbutanoyl]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-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 86706161) has the molecular formula C37H48Cl3F2N5O8 and a molecular weight of 835.17 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-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name2,2,2-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-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID86706161
Molecular FormulaC37H48Cl3F2N5O8
Molecular Weight835.17 g/mol
Exact Mass833.25
IUPAC Name2,2,2-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-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(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
InChIInChI=1S/C37H48Cl3F2N5O8/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/h10-15,17,21-23,27,29,46H,8-9,16,18-20H2,1-7H3,(H,43,48)(H,44,52)/b15-14+/t22-,23+,27+,29+/m1/s1
InChIKeyFBTBUWYAOJECFU-ZKVVMQPWSA-N
XLogP6.24
TPSA165.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.17
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate with MolForge

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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-3-methylbutanoyl]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-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 86706161) 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-3-methylbutanoyl]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-3-methylbutanoyl]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-3-methylbutanoyl]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-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is FBTBUWYAOJECFU-ZKVVMQPWSA-N. The full InChI is InChI=1S/C37H48Cl3F2N5O8/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/h10-15,17,21-23,27,29,46H,8-9,16,18-20H2,1-7H3,(H,43,48)(H,44,52)/b15-14+/t22-,23+,27+,29+/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-3-methylbutanoyl]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-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 835.17 g/mol, XLogP of 6.24, 14 rotatable bonds, 3 hydrogen bond donors, and 10 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-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 86706161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).