(2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid

C31H48NO7P — CID 67474671

About (2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 67474671) has the molecular formula C31H48NO7P and a molecular weight of 577.70 g/mol. Its IUPAC name is (2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 67474671
• Molecular Formula: C31H48NO7P
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.32
• IUPAC Name: (2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(=O)OC(OP(=O)(CCCCc1ccc(C)cc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C
• InChI: InChI=1S/C31H48NO7P/c1-5-29(34)38-31(22(2)3)39-40(37,18-10-9-11-24-16-14-23(4)15-17-24)21-28(33)32-20-26(19-27(32)30(35)36)25-12-7-6-8-13-25/h14-17,22,25-27,31H,5-13,18-21H2,1-4H3,(H,35,36)/t26-,27+,31?,40?/m1/s1
• InChIKey: WVWCSQXYGVSUCC-JPDQIIBFSA-N
• XLogP: 6.43
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid (CID 67474671) is (2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid is CCC(=O)OC(OP(=O)(CCCCc1ccc(C)cc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C.

What is the InChIKey of (2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is WVWCSQXYGVSUCC-JPDQIIBFSA-N. The full InChI is InChI=1S/C31H48NO7P/c1-5-29(34)38-31(22(2)3)39-40(37,18-10-9-11-24-16-14-23(4)15-17-24)21-28(33)32-20-26(19-27(32)30(35)36)25-12-7-6-8-13-25/h14-17,22,25-27,31H,5-13,18-21H2,1-4H3,(H,35,36)/t26-,27+,31?,40?/m1/s1.

What are the key properties of (2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?

(2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 577.70 g/mol, XLogP of 6.43, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67474671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).