methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate

C33H42N2O4 — CID 69444826

About methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate

methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate (PubChem CID 69444826) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate
• PubChem CID: 69444826
• Molecular Formula: C33H42N2O4
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.31
• IUPAC Name: methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate
• SMILES: COC(=O)c1ccccc1CCc1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1
• InChI: InChI=1S/C33H42N2O4/c1-21(2)19-29-28(20-34-32(37)39-33(5,6)7)30(25-15-13-22(3)14-16-25)26(23(4)35-29)18-17-24-11-9-10-12-27(24)31(36)38-8/h9-16,21H,17-20H2,1-8H3,(H,34,37)
• InChIKey: NKKHIWRRDCKAIQ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate?

The IUPAC name of methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate (CID 69444826) is methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate.

What is the SMILES notation for methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate?

The canonical SMILES for methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate is COC(=O)c1ccccc1CCc1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1.

What is the InChIKey of methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate?

The InChIKey is NKKHIWRRDCKAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-21(2)19-29-28(20-34-32(37)39-33(5,6)7)30(25-15-13-22(3)14-16-25)26(23(4)35-29)18-17-24-11-9-10-12-27(24)31(36)38-8/h9-16,21H,17-20H2,1-8H3,(H,34,37).

What are the key properties of methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate?

methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate has a molecular weight of 530.71 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 69444826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).