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

C42H58Cl3N7O9 — CID 170591136

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

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 170591136) has the molecular formula C42H58Cl3N7O9 and a molecular weight of 911.32 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 170591136
• Molecular Formula: C42H58Cl3N7O9
• Molecular Weight: 911.32 g/mol
• Exact Mass: 909.34
• IUPAC Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(C)C(=O)N1CCC(/C=C/c2ccc3ccc(N(C)NC(=O)OC(C)(C)C)nc3c2)(C(=O)O[C@H](C(=O)N[C@@H](C)C(=O)N2CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N2)C(C)C)CC1
• InChI: InChI=1S/C42H58Cl3N7O9/c1-25(2)33(34(53)46-27(5)36(55)52-20-10-11-30(48-52)37(56)59-24-42(43,44)45)60-38(57)41(18-21-51(22-19-41)35(54)26(3)4)17-16-28-12-13-29-14-15-32(47-31(29)23-28)50(9)49-39(58)61-40(6,7)8/h12-17,23,25-27,30,33,48H,10-11,18-22,24H2,1-9H3,(H,46,53)(H,49,58)/b17-16+/t27-,30-,33-/m0/s1
• InChIKey: SXJBPUWWTNBUJB-RGHFEOMGSA-N
• XLogP: 5.87
• TPSA: 188.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.32
LogP ≤ 5	5.87
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 170591136) is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate.

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

The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)C(=O)N1CCC(/C=C/c2ccc3ccc(N(C)NC(=O)OC(C)(C)C)nc3c2)(C(=O)O[C@H](C(=O)N[C@@H](C)C(=O)N2CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N2)C(C)C)CC1.

What is the InChIKey of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is SXJBPUWWTNBUJB-RGHFEOMGSA-N. The full InChI is InChI=1S/C42H58Cl3N7O9/c1-25(2)33(34(53)46-27(5)36(55)52-20-10-11-30(48-52)37(56)59-24-42(43,44)45)60-38(57)41(18-21-51(22-19-41)35(54)26(3)4)17-16-28-12-13-29-14-15-32(47-31(29)23-28)50(9)49-39(58)61-40(6,7)8/h12-17,23,25-27,30,33,48H,10-11,18-22,24H2,1-9H3,(H,46,53)(H,49,58)/b17-16+/t27-,30-,33-/m0/s1.

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

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 911.32 g/mol, XLogP of 5.87, 13 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-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 170591136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).