[(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate

C34H45NO2 — CID 10791503

About [(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate

[(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate (PubChem CID 10791503) has the molecular formula C34H45NO2 and a molecular weight of 499.74 g/mol. Its IUPAC name is [(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate
• PubChem CID: 10791503
• Molecular Formula: C34H45NO2
• Molecular Weight: 499.74 g/mol
• Exact Mass: 499.35
• IUPAC Name: [(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate
• SMILES: CC[C@H](C)CCC(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1C)Cc1c(C)cc(C)cc1C
• InChI: InChI=1S/C34H45NO2/c1-8-24(2)18-19-33(36)37-34(30-15-10-9-11-16-30)29(7)35(22-31-17-13-12-14-26(31)4)23-32-27(5)20-25(3)21-28(32)6/h9-17,20-21,24,29,34H,8,18-19,22-23H2,1-7H3/t24-,29+,34+/m0/s1
• InChIKey: GLMNDLFHIIWBKN-QJEJCQPMSA-N
• XLogP: 8.42
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.74
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate (CID 10791503) is [(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate.

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

The canonical SMILES for [(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate is CC[C@H](C)CCC(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1C)Cc1c(C)cc(C)cc1C.

What is the InChIKey of [(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate?

The InChIKey is GLMNDLFHIIWBKN-QJEJCQPMSA-N. The full InChI is InChI=1S/C34H45NO2/c1-8-24(2)18-19-33(36)37-34(30-15-10-9-11-16-30)29(7)35(22-31-17-13-12-14-26(31)4)23-32-27(5)20-25(3)21-28(32)6/h9-17,20-21,24,29,34H,8,18-19,22-23H2,1-7H3/t24-,29+,34+/m0/s1.

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

[(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate has a molecular weight of 499.74 g/mol, XLogP of 8.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate is sourced from PubChem (CID 10791503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).