tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid

C44H38Cl4N6O8 — CID 158402131

About tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid

tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 158402131) has the molecular formula C44H38Cl4N6O8 and a molecular weight of 920.63 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 158402131
• Molecular Formula: C44H38Cl4N6O8
• Molecular Weight: 920.63 g/mol
• Exact Mass: 918.15
• IUPAC Name: tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cncc(Cl)c1)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cncc(Cl)c1)c1ccc(C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C24H23Cl2N3O4.C20H15Cl2N3O4/c1-14(15-5-7-16(8-6-15)23(31)33-24(2,3)4)29-21(30)20-10-18(26)12-28-22(20)32-19-9-17(25)11-27-13-19;1-11(12-2-4-13(5-3-12)20(27)28)25-18(26)17-7-15(22)9-24-19(17)29-16-6-14(21)8-23-10-16/h5-14H,1-4H3,(H,29,30);2-11H,1H3,(H,25,26)(H,27,28)/t14-;11-/m00/s1
• InChIKey: GYFSFAXBWXFLIO-YLLOQBOYSA-N
• XLogP: 10.79
• TPSA: 191.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.63
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 158402131) is tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cncc(Cl)c1)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cncc(Cl)c1)c1ccc(C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is GYFSFAXBWXFLIO-YLLOQBOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O4.C20H15Cl2N3O4/c1-14(15-5-7-16(8-6-15)23(31)33-24(2,3)4)29-21(30)20-10-18(26)12-28-22(20)32-19-9-17(25)11-27-13-19;1-11(12-2-4-13(5-3-12)20(27)28)25-18(26)17-7-15(22)9-24-19(17)29-16-6-14(21)8-23-10-16/h5-14H,1-4H3,(H,29,30);2-11H,1H3,(H,25,26)(H,27,28)/t14-;11-/m00/s1.

What are the key properties of tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 920.63 g/mol, XLogP of 10.79, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 158402131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).