[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-enoate

C29H37NO3 — CID 10072309

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-enoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-enoate (PubChem CID 10072309) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-enoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-enoate
• PubChem CID: 10072309
• Molecular Formula: C29H37NO3
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.28
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-enoate
• SMILES: C=CC[C@](C)(NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
• InChI: InChI=1S/C29H37NO3/c1-6-19-29(5,30-26(31)22-13-9-7-10-14-22)27(32)33-25-20-21(2)17-18-24(25)28(3,4)23-15-11-8-12-16-23/h6-16,21,24-25H,1,17-20H2,2-5H3,(H,30,31)/t21-,24-,25-,29+/m1/s1
• InChIKey: RKSSAVVXKQYTAX-NFCHJMJDSA-N
• XLogP: 6.08
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-enoate (CID 10072309) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-enoate.

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

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-enoate is C=CC[C@](C)(NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.

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

The InChIKey is RKSSAVVXKQYTAX-NFCHJMJDSA-N. The full InChI is InChI=1S/C29H37NO3/c1-6-19-29(5,30-26(31)22-13-9-7-10-14-22)27(32)33-25-20-21(2)17-18-24(25)28(3,4)23-15-11-8-12-16-23/h6-16,21,24-25H,1,17-20H2,2-5H3,(H,30,31)/t21-,24-,25-,29+/m1/s1.

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-enoate has a molecular weight of 447.62 g/mol, XLogP of 6.08, 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-methylpent-4-enoate is sourced from PubChem (CID 10072309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).