[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C26H33NO4 — CID 10151109

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 10151109) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
• PubChem CID: 10151109
• Molecular Formula: C26H33NO4
• Molecular Weight: 423.55 g/mol
• Exact Mass: 423.24
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H33NO4/c1-17(2)21-15-14-18(3)16-22(21)31-26(30)24(28)23(19-10-6-4-7-11-19)27-25(29)20-12-8-5-9-13-20/h4-13,17-18,21-24,28H,14-16H2,1-3H3,(H,27,29)/t18-,21+,22-,23+,24-/m1/s1
• InChIKey: QTYLMZDRSXZMBM-FRPFDOCJSA-N
• XLogP: 4.52
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.55
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 10151109) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The InChIKey is QTYLMZDRSXZMBM-FRPFDOCJSA-N. The full InChI is InChI=1S/C26H33NO4/c1-17(2)21-15-14-18(3)16-22(21)31-26(30)24(28)23(19-10-6-4-7-11-19)27-25(29)20-12-8-5-9-13-20/h4-13,17-18,21-24,28H,14-16H2,1-3H3,(H,27,29)/t18-,21+,22-,23+,24-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 423.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 10151109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).