[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate

C42H51NO2 — CID 126641476

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate (PubChem CID 126641476) has the molecular formula C42H51NO2 and a molecular weight of 601.88 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
• PubChem CID: 126641476
• Molecular Formula: C42H51NO2
• Molecular Weight: 601.88 g/mol
• Exact Mass: 601.39
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)CC(Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C42H51NO2/c1-31(2)40-25-20-32(3)26-41(40)45-42(44)33(4)27-39(28-34-21-23-38(24-22-34)37-18-12-7-13-19-37)43(29-35-14-8-5-9-15-35)30-36-16-10-6-11-17-36/h5-19,21-24,31-33,39-41H,20,25-30H2,1-4H3/t32-,33-,39?,40+,41-/m1/s1
• InChIKey: IFRUEIBMMQAVGZ-JHYRFZERSA-N
• XLogP: 10.00
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.88
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate (CID 126641476) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)CC(Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate?

The InChIKey is IFRUEIBMMQAVGZ-JHYRFZERSA-N. The full InChI is InChI=1S/C42H51NO2/c1-31(2)40-25-20-32(3)26-41(40)45-42(44)33(4)27-39(28-34-21-23-38(24-22-34)37-18-12-7-13-19-37)43(29-35-14-8-5-9-15-35)30-36-16-10-6-11-17-36/h5-19,21-24,31-33,39-41H,20,25-30H2,1-4H3/t32-,33-,39?,40+,41-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate has a molecular weight of 601.88 g/mol, XLogP of 10.00, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 126641476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).