3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

C43H51Cl4N3O8 — CID 142670213

About 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (PubChem CID 142670213) has the molecular formula C43H51Cl4N3O8 and a molecular weight of 879.71 g/mol. Its IUPAC name is 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• PubChem CID: 142670213
• Molecular Formula: C43H51Cl4N3O8
• Molecular Weight: 879.71 g/mol
• Exact Mass: 877.24
• IUPAC Name: 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• SMILES: Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(C)C[C@H](O)c4ccccc4)C4CN(C(=O)OC(C)(C)C)CC(C3)N4C(=O)OC(C)(C)C(Cl)(Cl)Cl)cc2)cc1C
• InChI: InChI=1S/C43H51Cl4N3O8/c1-26-20-33(44)36(21-27(26)2)56-19-18-55-31-16-14-28(15-17-31)32-22-30-23-49(39(53)57-41(3,4)5)24-34(50(30)40(54)58-42(6,7)43(45,46)47)37(32)38(52)48(8)25-35(51)29-12-10-9-11-13-29/h9-17,20-21,30,34-35,51H,18-19,22-25H2,1-8H3/t30?,34?,35-/m0/s1
• InChIKey: QUMLMRXJTAAJBQ-DMFXSKRRSA-N
• XLogP: 9.34
• TPSA: 118.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.71
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The IUPAC name of 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (CID 142670213) is 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

What is the SMILES notation for 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The canonical SMILES for 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(C)C[C@H](O)c4ccccc4)C4CN(C(=O)OC(C)(C)C)CC(C3)N4C(=O)OC(C)(C)C(Cl)(Cl)Cl)cc2)cc1C.

What is the InChIKey of 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The InChIKey is QUMLMRXJTAAJBQ-DMFXSKRRSA-N. The full InChI is InChI=1S/C43H51Cl4N3O8/c1-26-20-33(44)36(21-27(26)2)56-19-18-55-31-16-14-28(15-17-31)32-22-30-23-49(39(53)57-41(3,4)5)24-34(50(30)40(54)58-42(6,7)43(45,46)47)37(32)38(52)48(8)25-35(51)29-12-10-9-11-13-29/h9-17,20-21,30,34-35,51H,18-19,22-25H2,1-8H3/t30?,34?,35-/m0/s1.

What are the key properties of 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate has a molecular weight of 879.71 g/mol, XLogP of 9.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is sourced from PubChem (CID 142670213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).