[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate

C35H43NO2 — CID 10984028

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate (PubChem CID 10984028) has the molecular formula C35H43NO2 and a molecular weight of 509.73 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate
• PubChem CID: 10984028
• Molecular Formula: C35H43NO2
• Molecular Weight: 509.73 g/mol
• Exact Mass: 509.33
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate
• SMILES: C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)/C=C/[C@H](C)N(Cc2ccccc2)Cc2ccccc2)C1
• InChI: InChI=1S/C35H43NO2/c1-27-20-22-32(35(3,4)31-18-12-7-13-19-31)33(24-27)38-34(37)23-21-28(2)36(25-29-14-8-5-9-15-29)26-30-16-10-6-11-17-30/h5-19,21,23,27-28,32-33H,20,22,24-26H2,1-4H3/b23-21+/t27-,28+,32-,33-/m1/s1
• InChIKey: KPZTVPRANHYOCQ-DGMRFJCHSA-N
• XLogP: 7.96
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.73
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate (CID 10984028) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)/C=C/[C@H](C)N(Cc2ccccc2)Cc2ccccc2)C1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate?

The InChIKey is KPZTVPRANHYOCQ-DGMRFJCHSA-N. The full InChI is InChI=1S/C35H43NO2/c1-27-20-22-32(35(3,4)31-18-12-7-13-19-31)33(24-27)38-34(37)23-21-28(2)36(25-29-14-8-5-9-15-29)26-30-16-10-6-11-17-30/h5-19,21,23,27-28,32-33H,20,22,24-26H2,1-4H3/b23-21+/t27-,28+,32-,33-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate?

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate has a molecular weight of 509.73 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate is sourced from PubChem (CID 10984028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).