2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate

C34H45Cl3N6O6 — CID 163847698

About 2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 163847698) has the molecular formula C34H45Cl3N6O6 and a molecular weight of 740.13 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 163847698
• Molecular Formula: C34H45Cl3N6O6
• Molecular Weight: 740.13 g/mol
• Exact Mass: 738.25
• IUPAC Name: 2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)C(=O)N[C@H](/C(N)=N/[C@@H](C)C(=O)N3CCCC(C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)cc2n1
• InChI: InChI=1S/C34H45Cl3N6O6/c1-19(2)28(29(38)39-20(3)30(45)43-16-8-9-26(42-43)31(46)48-18-34(35,36)37)41-32(47)33(6,7)15-14-23-10-11-24-12-13-25(40-27(24)17-23)21(4)49-22(5)44/h10-15,17,19-21,26,28,42H,8-9,16,18H2,1-7H3,(H2,38,39)(H,41,47)/b15-14+/t20-,21+,26?,28-/m0/s1
• InChIKey: ORPGVNYLRRLPDS-SPOFRUOTSA-N
• XLogP: 5.19
• TPSA: 165.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.13
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate (CID 163847698) is 2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate is CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)C(=O)N[C@H](/C(N)=N/[C@@H](C)C(=O)N3CCCC(C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)cc2n1.

What is the InChIKey of 2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is ORPGVNYLRRLPDS-SPOFRUOTSA-N. The full InChI is InChI=1S/C34H45Cl3N6O6/c1-19(2)28(29(38)39-20(3)30(45)43-16-8-9-26(42-43)31(46)48-18-34(35,36)37)41-32(47)33(6,7)15-14-23-10-11-24-12-13-25(40-27(24)17-23)21(4)49-22(5)44/h10-15,17,19-21,26,28,42H,8-9,16,18H2,1-7H3,(H2,38,39)(H,41,47)/b15-14+/t20-,21+,26?,28-/m0/s1.

What are the key properties of 2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate?

2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 740.13 g/mol, XLogP of 5.19, 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 1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-1-amino-3-methylbutylidene]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 163847698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).