[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate

C33H39NO3 — CID 10255321

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate (PubChem CID 10255321) has the molecular formula C33H39NO3 and a molecular weight of 497.68 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate
• PubChem CID: 10255321
• Molecular Formula: C33H39NO3
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.29
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate
• SMILES: C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@](C)(Cc2ccccc2)NC(=O)c2ccccc2)C1
• InChI: InChI=1S/C33H39NO3/c1-24-20-21-28(32(2,3)27-18-12-7-13-19-27)29(22-24)37-31(36)33(4,23-25-14-8-5-9-15-25)34-30(35)26-16-10-6-11-17-26/h5-19,24,28-29H,20-23H2,1-4H3,(H,34,35)/t24-,28-,29-,33+/m1/s1
• InChIKey: PCCJFRXJUDAPKA-JLOUMUGASA-N
• XLogP: 6.74
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate (CID 10255321) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@](C)(Cc2ccccc2)NC(=O)c2ccccc2)C1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate?

The InChIKey is PCCJFRXJUDAPKA-JLOUMUGASA-N. The full InChI is InChI=1S/C33H39NO3/c1-24-20-21-28(32(2,3)27-18-12-7-13-19-27)29(22-24)37-31(36)33(4,23-25-14-8-5-9-15-25)34-30(35)26-16-10-6-11-17-26/h5-19,24,28-29H,20-23H2,1-4H3,(H,34,35)/t24-,28-,29-,33+/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate?

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate has a molecular weight of 497.68 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 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] (2S)-2-benzamido-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 10255321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).