[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate

C34H43NO3 — CID 177494577

About [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate

[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate (PubChem CID 177494577) has the molecular formula C34H43NO3 and a molecular weight of 513.72 g/mol. Its IUPAC name is [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate.

Molecular Properties

• Compound Name: [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate
• PubChem CID: 177494577
• Molecular Formula: C34H43NO3
• Molecular Weight: 513.72 g/mol
• Exact Mass: 513.32
• IUPAC Name: [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate
• SMILES: C/C=C/[C@H](O)[C@@H](C)C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1C)Cc1c(C)cc(C)cc1C
• InChI: InChI=1S/C34H43NO3/c1-8-14-32(36)27(6)34(37)38-33(29-16-10-9-11-17-29)28(7)35(21-30-18-13-12-15-24(30)3)22-31-25(4)19-23(2)20-26(31)5/h8-20,27-28,32-33,36H,21-22H2,1-7H3/b14-8+/t27-,28+,32+,33+/m1/s1
• InChIKey: FONVXJPKUIOBSE-LTLZDNBDSA-N
• XLogP: 7.17
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate?

The IUPAC name of [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate (CID 177494577) is [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate.

What is the SMILES notation for [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate?

The canonical SMILES for [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate is C/C=C/[C@H](O)[C@@H](C)C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1C)Cc1c(C)cc(C)cc1C.

What is the InChIKey of [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate?

The InChIKey is FONVXJPKUIOBSE-LTLZDNBDSA-N. The full InChI is InChI=1S/C34H43NO3/c1-8-14-32(36)27(6)34(37)38-33(29-16-10-9-11-17-29)28(7)35(21-30-18-13-12-15-24(30)3)22-31-25(4)19-23(2)20-26(31)5/h8-20,27-28,32-33,36H,21-22H2,1-7H3/b14-8+/t27-,28+,32+,33+/m1/s1.

What are the key properties of [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate?

[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate has a molecular weight of 513.72 g/mol, XLogP of 7.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate is sourced from PubChem (CID 177494577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).