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

C38H52Cl3N5O9 — CID 134227382

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

2,2,2-trichloroethyl (3S)-1-[(2R)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate (PubChem CID 134227382) has the molecular formula C38H52Cl3N5O9 and a molecular weight of 829.22 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2R)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (3S)-1-[(2R)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
• PubChem CID: 134227382
• Molecular Formula: C38H52Cl3N5O9
• Molecular Weight: 829.22 g/mol
• Exact Mass: 827.28
• IUPAC Name: 2,2,2-trichloroethyl (3S)-1-[(2R)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
• SMILES: COC[C@@H](NC(=O)[C@@H](OC(=O)C(C)(C)/C=C/c1ccc2ccc(CCNC(=O)OC(C)(C)C)nc2c1)C(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
• InChI: InChI=1S/C38H52Cl3N5O9/c1-23(2)30(31(47)44-29(21-52-8)32(48)46-19-9-10-27(45-46)33(49)53-22-38(39,40)41)54-34(50)37(6,7)17-15-24-11-12-25-13-14-26(43-28(25)20-24)16-18-42-35(51)55-36(3,4)5/h11-15,17,20,23,27,29-30,45H,9-10,16,18-19,21-22H2,1-8H3,(H,42,51)(H,44,47)/b17-15+/t27-,29+,30-/m0/s1
• InChIKey: NETVZTVYHDGCDJ-KQSSRIFQSA-N
• XLogP: 5.45
• TPSA: 174.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.22
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2R)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate (CID 134227382) is 2,2,2-trichloroethyl (3S)-1-[(2R)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate.

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

The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2R)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate is COC[C@@H](NC(=O)[C@@H](OC(=O)C(C)(C)/C=C/c1ccc2ccc(CCNC(=O)OC(C)(C)C)nc2c1)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-[(2R)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate?

The InChIKey is NETVZTVYHDGCDJ-KQSSRIFQSA-N. The full InChI is InChI=1S/C38H52Cl3N5O9/c1-23(2)30(31(47)44-29(21-52-8)32(48)46-19-9-10-27(45-46)33(49)53-22-38(39,40)41)54-34(50)37(6,7)17-15-24-11-12-25-13-14-26(43-28(25)20-24)16-18-42-35(51)55-36(3,4)5/h11-15,17,20,23,27,29-30,45H,9-10,16,18-19,21-22H2,1-8H3,(H,42,51)(H,44,47)/b17-15+/t27-,29+,30-/m0/s1.

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

2,2,2-trichloroethyl (3S)-1-[(2R)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate has a molecular weight of 829.22 g/mol, XLogP of 5.45, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (3S)-1-[(2R)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 134227382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).