methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate

C39H54N2O6 — CID 122641406

About methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate

methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate (PubChem CID 122641406) has the molecular formula C39H54N2O6 and a molecular weight of 646.87 g/mol. Its IUPAC name is methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate
• PubChem CID: 122641406
• Molecular Formula: C39H54N2O6
• Molecular Weight: 646.87 g/mol
• Exact Mass: 646.40
• IUPAC Name: methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(CC1CCC(N(Cc2ccc(C(=O)OC)cc2)C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H54N2O6/c1-9-30(23-27-13-11-10-12-14-27)33-24-34(33)41(37(44)47-39(5,6)7)26-29-17-21-32(22-18-29)40(36(43)46-38(2,3)4)25-28-15-19-31(20-16-28)35(42)45-8/h10-16,19-20,23,29,32-34H,9,17-18,21-22,24-26H2,1-8H3/b30-23+/t29?,32?,33-,34+/m0/s1
• InChIKey: YAYUOEBPUPPJKI-ZZTAVNHFSA-N
• XLogP: 8.89
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.87
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate?

The IUPAC name of methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate (CID 122641406) is methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate?

The canonical SMILES for methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(CC1CCC(N(Cc2ccc(C(=O)OC)cc2)C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C.

What is the InChIKey of methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate?

The InChIKey is YAYUOEBPUPPJKI-ZZTAVNHFSA-N. The full InChI is InChI=1S/C39H54N2O6/c1-9-30(23-27-13-11-10-12-14-27)33-24-34(33)41(37(44)47-39(5,6)7)26-29-17-21-32(22-18-29)40(36(43)46-38(2,3)4)25-28-15-19-31(20-16-28)35(42)45-8/h10-16,19-20,23,29,32-34H,9,17-18,21-22,24-26H2,1-8H3/b30-23+/t29?,32?,33-,34+/m0/s1.

What are the key properties of methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate?

methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate has a molecular weight of 646.87 g/mol, XLogP of 8.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate is sourced from PubChem (CID 122641406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).