1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

C79H102Cl6F4N10O17 — CID 160544741

IUPAC1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(=O)O[C@H](C)c1ccc2ccc(/C=C/C3(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N4CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N4)C(C)C)CCC(F)(F)CC3)cc2n1.CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C3(C(=O)O)CCC(F)(F)CC3)cc2n1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C37H46Cl3F2N5O7.C22H23F2NO4.C20H33Cl3N4O6/c1-21(2)30(31(49)43-22(3)32(50)47-18-6-7-28(46-47)33(51)53-20-37(38,39)40)45-34(52)35(14-16-36(41,42)17-15-35)13-12-25-8-9-26-10-11-27(44-29(26)19-25)23(4)54-24(5)48;1-14(29-15(2)26)18-6-5-17-4-3-16(13-19(17)25-18)7-8-21(20(27)28)9-11-22(23,24)12-10-21;1-11(2)14(25-18(31)33-19(4,5)6)15(28)24-12(3)16(29)27-9-7-8-13(26-27)17(30)32-10-20(21,22)23/h8-13,19,21-23,28,30,46H,6-7,14-18,20H2,1-5H3,(H,43,49)(H,45,52);3-8,13-14H,9-12H2,1-2H3,(H,27,28);11-14,26H,7-10H2,1-6H3,(H,24,28)(H,25,31)/b13-12+;8-7+;/t22-,23+,28-,30-;14-;12-,13-,14-/m010/s1
InChIKeyQXGUBQASRXFRFP-LJWYMTIUSA-N
MW1752.45 g/mol
LogP13.72
Rot. Bonds24

About 1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 160544741) has the molecular formula C79H102Cl6F4N10O17 and a molecular weight of 1752.45 g/mol. Its IUPAC name is 1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID160544741
Molecular FormulaC79H102Cl6F4N10O17
Molecular Weight1752.45 g/mol
Exact Mass1748.55
IUPAC Name1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(=O)O[C@H](C)c1ccc2ccc(/C=C/C3(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N4CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N4)C(C)C)CCC(F)(F)CC3)cc2n1.CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C3(C(=O)O)CCC(F)(F)CC3)cc2n1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C37H46Cl3F2N5O7.C22H23F2NO4.C20H33Cl3N4O6/c1-21(2)30(31(49)43-22(3)32(50)47-18-6-7-28(46-47)33(51)53-20-37(38,39)40)45-34(52)35(14-16-36(41,42)17-15-35)13-12-25-8-9-26-10-11-27(44-29(26)19-25)23(4)54-24(5)48;1-14(29-15(2)26)18-6-5-17-4-3-16(13-19(17)25-18)7-8-21(20(27)28)9-11-22(23,24)12-10-21;1-11(2)14(25-18(31)33-19(4,5)6)15(28)24-12(3)16(29)27-9-7-8-13(26-27)17(30)32-10-20(21,22)23/h8-13,19,21-23,28,30,46H,6-7,14-18,20H2,1-5H3,(H,43,49)(H,45,52);3-8,13-14H,9-12H2,1-2H3,(H,27,28);11-14,26H,7-10H2,1-6H3,(H,24,28)(H,25,31)/b13-12+;8-7+;/t22-,23+,28-,30-;14-;12-,13-,14-/m010/s1
InChIKeyQXGUBQASRXFRFP-LJWYMTIUSA-N
XLogP13.72
TPSA358.59 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001752.45
LogP ≤ 513.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of 1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 160544741) is 1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for 1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for 1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C3(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N4CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N4)C(C)C)CCC(F)(F)CC3)cc2n1.CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C3(C(=O)O)CCC(F)(F)CC3)cc2n1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.
What is the InChIKey of 1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is QXGUBQASRXFRFP-LJWYMTIUSA-N. The full InChI is InChI=1S/C37H46Cl3F2N5O7.C22H23F2NO4.C20H33Cl3N4O6/c1-21(2)30(31(49)43-22(3)32(50)47-18-6-7-28(46-47)33(51)53-20-37(38,39)40)45-34(52)35(14-16-36(41,42)17-15-35)13-12-25-8-9-26-10-11-27(44-29(26)19-25)23(4)54-24(5)48;1-14(29-15(2)26)18-6-5-17-4-3-16(13-19(17)25-18)7-8-21(20(27)28)9-11-22(23,24)12-10-21;1-11(2)14(25-18(31)33-19(4,5)6)15(28)24-12(3)16(29)27-9-7-8-13(26-27)17(30)32-10-20(21,22)23/h8-13,19,21-23,28,30,46H,6-7,14-18,20H2,1-5H3,(H,43,49)(H,45,52);3-8,13-14H,9-12H2,1-2H3,(H,27,28);11-14,26H,7-10H2,1-6H3,(H,24,28)(H,25,31)/b13-12+;8-7+;/t22-,23+,28-,30-;14-;12-,13-,14-/m010/s1.
What are the key properties of 1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?
1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 1752.45 g/mol, XLogP of 13.72, 24 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 160544741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).