2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2-methylbut-3-enoxy]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C33H43Cl3N4O7 — CID 123977370

About 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2-methylbut-3-enoxy]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2-methylbut-3-enoxy]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 123977370) has the molecular formula C33H43Cl3N4O7 and a molecular weight of 714.09 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2-methylbut-3-enoxy]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2-methylbut-3-enoxy]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 123977370
• Molecular Formula: C33H43Cl3N4O7
• Molecular Weight: 714.09 g/mol
• Exact Mass: 712.22
• IUPAC Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2-methylbut-3-enoxy]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(=O)O[C@H](C)c1ccc2ccc(C=CC(C)CO[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)cc2n1
• InChI: InChI=1S/C33H43Cl3N4O7/c1-19(2)29(30(42)37-21(4)31(43)40-15-7-8-27(39-40)32(44)46-18-33(34,35)36)45-17-20(3)9-10-24-11-12-25-13-14-26(38-28(25)16-24)22(5)47-23(6)41/h9-14,16,19-22,27,29,39H,7-8,15,17-18H2,1-6H3,(H,37,42)/t20?,21-,22+,27-,29-/m0/s1
• InChIKey: QYOMRSHBPGERAH-UTDREHTOSA-N
• XLogP: 5.46
• TPSA: 136.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.09
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2-methylbut-3-enoxy]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2-methylbut-3-enoxy]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 123977370) is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2-methylbut-3-enoxy]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

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

The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2-methylbut-3-enoxy]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(=O)O[C@H](C)c1ccc2ccc(C=CC(C)CO[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)cc2n1.

What is the InChIKey of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2-methylbut-3-enoxy]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is QYOMRSHBPGERAH-UTDREHTOSA-N. The full InChI is InChI=1S/C33H43Cl3N4O7/c1-19(2)29(30(42)37-21(4)31(43)40-15-7-8-27(39-40)32(44)46-18-33(34,35)36)45-17-20(3)9-10-24-11-12-25-13-14-26(38-28(25)16-24)22(5)47-23(6)41/h9-14,16,19-22,27,29,39H,7-8,15,17-18H2,1-6H3,(H,37,42)/t20?,21-,22+,27-,29-/m0/s1.

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

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2-methylbut-3-enoxy]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 714.09 g/mol, XLogP of 5.46, 13 rotatable bonds, 2 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-[4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2-methylbut-3-enoxy]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123977370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).