2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate

C38H50Cl3N5O10 — CID 134227359

About 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 134227359) has the molecular formula C38H50Cl3N5O10 and a molecular weight of 843.20 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 134227359
• Molecular Formula: C38H50Cl3N5O10
• Molecular Weight: 843.20 g/mol
• Exact Mass: 841.26
• IUPAC Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(C)C(OC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3c2)COCCO1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
• InChI: InChI=1S/C38H50Cl3N5O10/c1-22(2)30(31(47)42-24(4)32(48)46-16-8-9-28(45-46)33(49)53-21-38(39,40)41)55-34(50)37(20-52-17-18-54-37)15-14-25-10-11-26-12-13-27(44-29(26)19-25)23(3)43-35(51)56-36(5,6)7/h10-15,19,22-24,28,30,45H,8-9,16-18,20-21H2,1-7H3,(H,42,47)(H,43,51)/b15-14+/t23-,24+,28+,30?,37?/m1/s1
• InChIKey: YLSIXXPHGNVKPK-DQDVMQRBSA-N
• XLogP: 5.10
• TPSA: 183.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.20
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 134227359) is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)C(OC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3c2)COCCO1)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-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is YLSIXXPHGNVKPK-DQDVMQRBSA-N. The full InChI is InChI=1S/C38H50Cl3N5O10/c1-22(2)30(31(47)42-24(4)32(48)46-16-8-9-28(45-46)33(49)53-21-38(39,40)41)55-34(50)37(20-52-17-18-54-37)15-14-25-10-11-26-12-13-27(44-29(26)19-25)23(3)43-35(51)56-36(5,6)7/h10-15,19,22-24,28,30,45H,8-9,16-18,20-21H2,1-7H3,(H,42,47)(H,43,51)/b15-14+/t23-,24+,28+,30?,37?/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate?

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 843.20 g/mol, XLogP of 5.10, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 134227359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).