methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate

C36H45NO6 — CID 67097788

About methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate

methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate (PubChem CID 67097788) has the molecular formula C36H45NO6 and a molecular weight of 587.76 g/mol. Its IUPAC name is methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate
• PubChem CID: 67097788
• Molecular Formula: C36H45NO6
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.32
• IUPAC Name: methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(CCN(C(=O)OC(C)(C)C)[C@@H](C)[C@@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
• InChI: InChI=1S/C36H45NO6/c1-25(33(38)28-12-8-6-9-13-28)37(35(40)43-36(2,3)4)23-22-26-16-18-27(19-17-26)29-20-21-31(34(39)41-5)32(24-29)42-30-14-10-7-11-15-30/h6,8-9,12-13,16-21,24-25,30,33,38H,7,10-11,14-15,22-23H2,1-5H3/t25-,33+/m0/s1
• InChIKey: HXQFVUKONPQDNT-OGVWKLGRSA-N
• XLogP: 7.75
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate?

The IUPAC name of methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate (CID 67097788) is methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate.

What is the SMILES notation for methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate?

The canonical SMILES for methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CCN(C(=O)OC(C)(C)C)[C@@H](C)[C@@H](O)c3ccccc3)cc2)cc1OC1CCCCC1.

What is the InChIKey of methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate?

The InChIKey is HXQFVUKONPQDNT-OGVWKLGRSA-N. The full InChI is InChI=1S/C36H45NO6/c1-25(33(38)28-12-8-6-9-13-28)37(35(40)43-36(2,3)4)23-22-26-16-18-27(19-17-26)29-20-21-31(34(39)41-5)32(24-29)42-30-14-10-7-11-15-30/h6,8-9,12-13,16-21,24-25,30,33,38H,7,10-11,14-15,22-23H2,1-5H3/t25-,33+/m0/s1.

What are the key properties of methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate?

methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate has a molecular weight of 587.76 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate is sourced from PubChem (CID 67097788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).