4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid

C30H46NO9P — CID 87501360

About 4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid

4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 87501360) has the molecular formula C30H46NO9P and a molecular weight of 595.67 g/mol. Its IUPAC name is 4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 87501360
• Molecular Formula: C30H46NO9P
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.29
• IUPAC Name: 4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(=O)OC(OC(CCCc1ccccc1)OP(=O)(O)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O)C(C)C
• InChI: InChI=1S/C30H46NO9P/c1-4-27(33)38-30(21(2)3)39-28(17-11-14-22-12-7-5-8-13-22)40-41(36,37)20-26(32)31-19-24(18-25(31)29(34)35)23-15-9-6-10-16-23/h5,7-8,12-13,21,23-25,28,30H,4,6,9-11,14-20H2,1-3H3,(H,34,35)(H,36,37)
• InChIKey: UDMWTODXUFYRKA-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 139.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid (CID 87501360) is 4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid is CCC(=O)OC(OC(CCCc1ccccc1)OP(=O)(O)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O)C(C)C.

What is the InChIKey of 4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UDMWTODXUFYRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46NO9P/c1-4-27(33)38-30(21(2)3)39-28(17-11-14-22-12-7-5-8-13-22)40-41(36,37)20-26(32)31-19-24(18-25(31)29(34)35)23-15-9-6-10-16-23/h5,7-8,12-13,21,23-25,28,30H,4,6,9-11,14-20H2,1-3H3,(H,34,35)(H,36,37).

What are the key properties of 4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?

4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 595.67 g/mol, XLogP of 5.37, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87501360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).