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-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate

C37H44Cl3F2N5O7 — CID 138507217

About 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-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate

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-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 138507217) has the molecular formula C37H44Cl3F2N5O7 and a molecular weight of 815.14 g/mol. Its IUPAC name is 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-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 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-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 138507217
• Molecular Formula: C37H44Cl3F2N5O7
• Molecular Weight: 815.14 g/mol
• Exact Mass: 813.23
• IUPAC Name: 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-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: C=C(C)[C@H](NC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)OC(C)=O)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/C37H44Cl3F2N5O7/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/h8-13,19,22-23,28,30,46H,1,6-7,14-18,20H2,2-5H3,(H,43,49)(H,45,52)/b13-12+/t22-,23+,28-,30-/m0/s1
• InChIKey: YLYFCPDUIIGPMS-ASOAFCESSA-N
• XLogP: 6.04
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.14
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 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-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate (CID 138507217) is 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-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 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-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 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-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate is C=C(C)[C@H](NC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)OC(C)=O)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-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is YLYFCPDUIIGPMS-ASOAFCESSA-N. The full InChI is InChI=1S/C37H44Cl3F2N5O7/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/h8-13,19,22-23,28,30,46H,1,6-7,14-18,20H2,2-5H3,(H,43,49)(H,45,52)/b13-12+/t22-,23+,28-,30-/m0/s1.

What are the key properties of 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-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate?

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-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 815.14 g/mol, XLogP of 6.04, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methylbut-3-enoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 138507217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).