methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate

C40H46N2O7 — CID 118293631

About methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate (PubChem CID 118293631) has the molecular formula C40H46N2O7 and a molecular weight of 666.82 g/mol. Its IUPAC name is methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate
• PubChem CID: 118293631
• Molecular Formula: C40H46N2O7
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.33
• IUPAC Name: methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate
• SMILES: COC(=O)c1ccc(COc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)[C@H]3CC=CC[C@H]3C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1
• InChI: InChI=1S/C40H46N2O7/c1-40(2,3)49-39(46)42-35(24-26-18-22-30(23-19-26)48-25-27-16-20-29(21-17-27)38(45)47-4)36(43)32-13-7-8-14-33(32)37(44)41-34-15-9-11-28-10-5-6-12-31(28)34/h5-8,10,12,16-23,32-35H,9,11,13-15,24-25H2,1-4H3,(H,41,44)(H,42,46)/t32-,33+,34+,35-/m0/s1
• InChIKey: DWKCGDKNCYKMRM-FLLNZLDLSA-N
• XLogP: 6.83
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate?

The IUPAC name of methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate (CID 118293631) is methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate.

What is the SMILES notation for methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate?

The canonical SMILES for methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)[C@H]3CC=CC[C@H]3C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1.

What is the InChIKey of methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate?

The InChIKey is DWKCGDKNCYKMRM-FLLNZLDLSA-N. The full InChI is InChI=1S/C40H46N2O7/c1-40(2,3)49-39(46)42-35(24-26-18-22-30(23-19-26)48-25-27-16-20-29(21-17-27)38(45)47-4)36(43)32-13-7-8-14-33(32)37(44)41-34-15-9-11-28-10-5-6-12-31(28)34/h5-8,10,12,16-23,32-35H,9,11,13-15,24-25H2,1-4H3,(H,41,44)(H,42,46)/t32-,33+,34+,35-/m0/s1.

What are the key properties of methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate?

methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate has a molecular weight of 666.82 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(1S,6R)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclohex-3-en-1-yl]propyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 118293631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).