ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate

C40H47NO4 — CID 101001960

About ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate

ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate (PubChem CID 101001960) has the molecular formula C40H47NO4 and a molecular weight of 605.82 g/mol. Its IUPAC name is ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate.

Molecular Properties

• Compound Name: ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate
• PubChem CID: 101001960
• Molecular Formula: C40H47NO4
• Molecular Weight: 605.82 g/mol
• Exact Mass: 605.35
• IUPAC Name: ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate
• SMILES: CCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](CCO[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccoc1
• InChI: InChI=1S/C40H47NO4/c1-5-44-39(42)38(41-37(30-15-9-6-10-16-30)31-17-11-7-12-18-31)34(32-23-25-43-28-32)24-26-45-36-27-29(2)21-22-35(36)40(3,4)33-19-13-8-14-20-33/h6-20,23,25,28-29,34-36,38H,5,21-22,24,26-27H2,1-4H3/t29-,34+,35-,36-,38-/m1/s1
• InChIKey: PYHBBSKIVDCHFM-WTRIYIAOSA-N
• XLogP: 9.02
• TPSA: 61.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.82
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate?

The IUPAC name of ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate (CID 101001960) is ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate.

What is the SMILES notation for ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate?

The canonical SMILES for ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate is CCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](CCO[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccoc1.

What is the InChIKey of ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate?

The InChIKey is PYHBBSKIVDCHFM-WTRIYIAOSA-N. The full InChI is InChI=1S/C40H47NO4/c1-5-44-39(42)38(41-37(30-15-9-6-10-16-30)31-17-11-7-12-18-31)34(32-23-25-43-28-32)24-26-45-36-27-29(2)21-22-35(36)40(3,4)33-19-13-8-14-20-33/h6-20,23,25,28-29,34-36,38H,5,21-22,24,26-27H2,1-4H3/t29-,34+,35-,36-,38-/m1/s1.

What are the key properties of ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate?

ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate has a molecular weight of 605.82 g/mol, XLogP of 9.02, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate is sourced from PubChem (CID 101001960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).