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

C34H46N2O4 — CID 122641054

About methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[[(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-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate (PubChem CID 122641054) has the molecular formula C34H46N2O4 and a molecular weight of 546.75 g/mol. Its IUPAC name is methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[[(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-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate
• PubChem CID: 122641054
• Molecular Formula: C34H46N2O4
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.35
• IUPAC Name: methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[[(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]1NCC1CCC(N(Cc2ccc(C(=O)OC)cc2)C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C34H46N2O4/c1-6-27(20-24-10-8-7-9-11-24)30-21-31(30)35-22-25-14-18-29(19-15-25)36(33(38)40-34(2,3)4)23-26-12-16-28(17-13-26)32(37)39-5/h7-13,16-17,20,25,29-31,35H,6,14-15,18-19,21-23H2,1-5H3/b27-20+/t25?,29?,30-,31+/m0/s1
• InChIKey: ISZJZJYKWQRKPM-CKWACZLISA-N
• XLogP: 7.24
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[[(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-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate (CID 122641054) is methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[[(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-[[[(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-[[[(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]1NCC1CCC(N(Cc2ccc(C(=O)OC)cc2)C(=O)OC(C)(C)C)CC1.

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

The InChIKey is ISZJZJYKWQRKPM-CKWACZLISA-N. The full InChI is InChI=1S/C34H46N2O4/c1-6-27(20-24-10-8-7-9-11-24)30-21-31(30)35-22-25-14-18-29(19-15-25)36(33(38)40-34(2,3)4)23-26-12-16-28(17-13-26)32(37)39-5/h7-13,16-17,20,25,29-31,35H,6,14-15,18-19,21-23H2,1-5H3/b27-20+/t25?,29?,30-,31+/m0/s1.

What are the key properties of methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[[(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-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate has a molecular weight of 546.75 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate is sourced from PubChem (CID 122641054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).