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

C38H52Cl3N5O9 — CID 123571782

About 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(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-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate (PubChem CID 123571782) has the molecular formula C38H52Cl3N5O9 and a molecular weight of 829.22 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(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-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
• PubChem CID: 123571782
• Molecular Formula: C38H52Cl3N5O9
• Molecular Weight: 829.22 g/mol
• Exact Mass: 827.28
• IUPAC Name: 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
• SMILES: COCC(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(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
• InChI: InChI=1S/C38H52Cl3N5O9/c1-22(2)30(31(47)44-29(20-52-9)32(48)46-18-10-11-27(45-46)33(49)53-21-38(39,40)41)54-34(50)37(7,8)17-16-24-12-13-25-14-15-26(43-28(25)19-24)23(3)42-35(51)55-36(4,5)6/h12-17,19,22-23,27,29-30,45H,10-11,18,20-21H2,1-9H3,(H,42,51)(H,44,47)/t23-,27+,29?,30+/m1/s1
• InChIKey: JOEIXXWCOVXDFH-NZESTXNUSA-N
• XLogP: 5.97
• TPSA: 174.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.22
LogP ≤ 5	5.97
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-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(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-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate (CID 123571782) is 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(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-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(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-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate is COCC(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(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.

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

The InChIKey is JOEIXXWCOVXDFH-NZESTXNUSA-N. The full InChI is InChI=1S/C38H52Cl3N5O9/c1-22(2)30(31(47)44-29(20-52-9)32(48)46-18-10-11-27(45-46)33(49)53-21-38(39,40)41)54-34(50)37(7,8)17-16-24-12-13-25-14-15-26(43-28(25)19-24)23(3)42-35(51)55-36(4,5)6/h12-17,19,22-23,27,29-30,45H,10-11,18,20-21H2,1-9H3,(H,42,51)(H,44,47)/t23-,27+,29?,30+/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(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-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(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 5.97, 14 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-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(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 123571782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).