(E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate

C72H96Cl7N7O15 — CID 158839279

About (E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate

(E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate (PubChem CID 158839279) has the molecular formula C72H96Cl7N7O15 and a molecular weight of 1547.76 g/mol. Its IUPAC name is (E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: (E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate
• PubChem CID: 158839279
• Molecular Formula: C72H96Cl7N7O15
• Molecular Weight: 1547.76 g/mol
• Exact Mass: 1543.48
• IUPAC Name: (E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate
• SMILES: CC(C)[C@H](NC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)O)cc2c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.C[C@@H](O)c1cc(Cl)c2ccc(/C=C/C(C)(C)C(=O)O)cc2n1
• InChI: InChI=1S/C34H44Cl3N3O6.C21H34Cl3N3O6.C17H18ClNO3/c1-20(2)28(29(42)38-21(3)30(43)40-15-7-8-26(18-40)31(44)46-19-34(35,36)37)39-32(45)33(5,6)14-13-23-9-10-24-11-12-25(22(4)41)17-27(24)16-23;1-12(2)15(26-19(31)33-20(4,5)6)16(28)25-13(3)17(29)27-9-7-8-14(10-27)18(30)32-11-21(22,23)24;1-10(20)14-9-13(18)12-5-4-11(8-15(12)19-14)6-7-17(2,3)16(21)22/h9-14,16-17,20-22,26,28,41H,7-8,15,18-19H2,1-6H3,(H,38,42)(H,39,45);12-15H,7-11H2,1-6H3,(H,25,28)(H,26,31);4-10,20H,1-3H3,(H,21,22)/b14-13+;;7-6+/t21-,22+,26+,28-;13-,14+,15-;10-/m001/s1
• InChIKey: IYALXNMRTDWWNI-FRBQPSDUSA-N
• XLogP: 12.99
• TPSA: 309.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1547.76
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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 (E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate?

The IUPAC name of (E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate (CID 158839279) is (E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate.

What is the SMILES notation for (E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate?

The canonical SMILES for (E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate is CC(C)[C@H](NC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)O)cc2c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.C[C@@H](O)c1cc(Cl)c2ccc(/C=C/C(C)(C)C(=O)O)cc2n1.

What is the InChIKey of (E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate?

The InChIKey is IYALXNMRTDWWNI-FRBQPSDUSA-N. The full InChI is InChI=1S/C34H44Cl3N3O6.C21H34Cl3N3O6.C17H18ClNO3/c1-20(2)28(29(42)38-21(3)30(43)40-15-7-8-26(18-40)31(44)46-19-34(35,36)37)39-32(45)33(5,6)14-13-23-9-10-24-11-12-25(22(4)41)17-27(24)16-23;1-12(2)15(26-19(31)33-20(4,5)6)16(28)25-13(3)17(29)27-9-7-8-14(10-27)18(30)32-11-21(22,23)24;1-10(20)14-9-13(18)12-5-4-11(8-15(12)19-14)6-7-17(2,3)16(21)22/h9-14,16-17,20-22,26,28,41H,7-8,15,18-19H2,1-6H3,(H,38,42)(H,39,45);12-15H,7-11H2,1-6H3,(H,25,28)(H,26,31);4-10,20H,1-3H3,(H,21,22)/b14-13+;;7-6+/t21-,22+,26+,28-;13-,14+,15-;10-/m001/s1.

What are the key properties of (E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate?

(E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate has a molecular weight of 1547.76 g/mol, XLogP of 12.99, 22 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-chloro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 158839279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).