methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate

C37H45Cl2NO9 — CID 146233483

About methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate

methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate (PubChem CID 146233483) has the molecular formula C37H45Cl2NO9 and a molecular weight of 718.67 g/mol. Its IUPAC name is methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
• PubChem CID: 146233483
• Molecular Formula: C37H45Cl2NO9
• Molecular Weight: 718.67 g/mol
• Exact Mass: 717.25
• IUPAC Name: methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
• SMILES: COC(=O)c1cc(Cl)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(CC(C)(C)OCCOC(C)(C)C)cc3OC)cc2)C(=O)OC)c(Cl)c1
• InChI: InChI=1S/C37H45Cl2NO9/c1-36(2,3)48-14-15-49-37(4,5)21-23-17-29(44-6)31(30(18-23)45-7)24-12-10-22(11-13-24)16-28(35(43)47-9)40-33(41)32-26(38)19-25(20-27(32)39)34(42)46-8/h10-13,17-20,28H,14-16,21H2,1-9H3,(H,40,41)/t28-/m0/s1
• InChIKey: LTNCMQAALIMTRR-NDEPHWFRSA-N
• XLogP: 7.13
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.67
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate?

The IUPAC name of methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate (CID 146233483) is methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate.

What is the SMILES notation for methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate?

The canonical SMILES for methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate is COC(=O)c1cc(Cl)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(CC(C)(C)OCCOC(C)(C)C)cc3OC)cc2)C(=O)OC)c(Cl)c1.

What is the InChIKey of methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate?

The InChIKey is LTNCMQAALIMTRR-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H45Cl2NO9/c1-36(2,3)48-14-15-49-37(4,5)21-23-17-29(44-6)31(30(18-23)45-7)24-12-10-22(11-13-24)16-28(35(43)47-9)40-33(41)32-26(38)19-25(20-27(32)39)34(42)46-8/h10-13,17-20,28H,14-16,21H2,1-9H3,(H,40,41)/t28-/m0/s1.

What are the key properties of methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate?

methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate has a molecular weight of 718.67 g/mol, XLogP of 7.13, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 146233483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).