2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C38H52Cl3N5O8 — CID 123780275

About 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 123780275) has the molecular formula C38H52Cl3N5O8 and a molecular weight of 813.22 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 123780275
• Molecular Formula: C38H52Cl3N5O8
• Molecular Weight: 813.22 g/mol
• Exact Mass: 811.29
• IUPAC Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: C[C@H](NC(=O)[C@@H](OC(=O)C(C)(C)C=Cc1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
• InChI: InChI=1S/C38H52Cl3N5O8/c1-22(43-34(51)54-36(6,7)8)26-16-15-25-14-13-24(20-28(25)44-26)17-18-37(9,10)33(50)53-29(35(3,4)5)30(47)42-23(2)31(48)46-19-11-12-27(45-46)32(49)52-21-38(39,40)41/h13-18,20,22-23,27,29,45H,11-12,19,21H2,1-10H3,(H,42,47)(H,43,51)/t22-,23+,27+,29-/m1/s1
• InChIKey: XUHULTMKJZERCB-IYKHAPRKSA-N
• XLogP: 6.73
• TPSA: 165.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.22
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 123780275) is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is C[C@H](NC(=O)[C@@H](OC(=O)C(C)(C)C=Cc1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C(C)(C)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-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is XUHULTMKJZERCB-IYKHAPRKSA-N. The full InChI is InChI=1S/C38H52Cl3N5O8/c1-22(43-34(51)54-36(6,7)8)26-16-15-25-14-13-24(20-28(25)44-26)17-18-37(9,10)33(50)53-29(35(3,4)5)30(47)42-23(2)31(48)46-19-11-12-27(45-46)32(49)52-21-38(39,40)41/h13-18,20,22-23,27,29,45H,11-12,19,21H2,1-10H3,(H,42,47)(H,43,51)/t22-,23+,27+,29-/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 813.22 g/mol, XLogP of 6.73, 11 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-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123780275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).