2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C39H53Cl3F2N6O6S — CID 123604242

About 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 123604242) has the molecular formula C39H53Cl3F2N6O6S and a molecular weight of 878.31 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 123604242
• Molecular Formula: C39H53Cl3F2N6O6S
• Molecular Weight: 878.31 g/mol
• Exact Mass: 876.28
• IUPAC Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(C)[C@H](NC(=O)C1(C=Cc2ccc3ccc([C@@H](C)N[S@](=O)C(C)(C)C)nc3c2)CCC(F)(F)CC1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
• InChI: InChI=1S/C39H53Cl3F2N6O6S/c1-23(2)31(32(51)45-25(4)33(52)50-20-8-9-29(48-50)34(53)56-22-39(40,41)42)47-35(54)37(16-18-38(43,44)19-17-37)15-14-26-10-11-27-12-13-28(46-30(27)21-26)24(3)49-57(55)36(5,6)7/h10-15,21,23-25,29,31,48-49H,8-9,16-20,22H2,1-7H3,(H,45,51)(H,47,54)/t24-,25+,29+,31+,57-/m1/s1
• InChIKey: XEQUTJQXWQFTLZ-IYUIUSIJSA-N
• XLogP: 6.61
• TPSA: 158.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.31
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 123604242) is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)[C@H](NC(=O)C1(C=Cc2ccc3ccc([C@@H](C)N[S@](=O)C(C)(C)C)nc3c2)CCC(F)(F)CC1)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-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is XEQUTJQXWQFTLZ-IYUIUSIJSA-N. The full InChI is InChI=1S/C39H53Cl3F2N6O6S/c1-23(2)31(32(51)45-25(4)33(52)50-20-8-9-29(48-50)34(53)56-22-39(40,41)42)47-35(54)37(16-18-38(43,44)19-17-37)15-14-26-10-11-27-12-13-28(46-30(27)21-26)24(3)49-57(55)36(5,6)7/h10-15,21,23-25,29,31,48-49H,8-9,16-20,22H2,1-7H3,(H,45,51)(H,47,54)/t24-,25+,29+,31+,57-/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 878.31 g/mol, XLogP of 6.61, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123604242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).