(2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid

C31H41N2O10P — CID 54206191

About (2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54206191) has the molecular formula C31H41N2O10P and a molecular weight of 632.65 g/mol. Its IUPAC name is (2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 54206191
• Molecular Formula: C31H41N2O10P
• Molecular Weight: 632.65 g/mol
• Exact Mass: 632.25
• IUPAC Name: (2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCC[C@@H](OC(=O)c1ccccc1)P(=O)(O)OC(CCCCNC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C31H41N2O10P/c1-2-3-19-27(42-30(37)24-15-8-5-9-16-24)44(39,40)43-26(28(34)33-21-12-17-25(33)29(35)36)18-10-11-20-32-31(38)41-22-23-13-6-4-7-14-23/h4-9,13-16,25-27H,2-3,10-12,17-22H2,1H3,(H,32,38)(H,35,36)(H,39,40)/t25-,26?,27-/m0/s1
• InChIKey: PSQKFCIPUMDLGD-LLOGBAKRSA-N
• XLogP: 5.10
• TPSA: 168.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid (CID 54206191) is (2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid is CCCC[C@@H](OC(=O)c1ccccc1)P(=O)(O)OC(CCCCNC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is PSQKFCIPUMDLGD-LLOGBAKRSA-N. The full InChI is InChI=1S/C31H41N2O10P/c1-2-3-19-27(42-30(37)24-15-8-5-9-16-24)44(39,40)43-26(28(34)33-21-12-17-25(33)29(35)36)18-10-11-20-32-31(38)41-22-23-13-6-4-7-14-23/h4-9,13-16,25-27H,2-3,10-12,17-22H2,1H3,(H,32,38)(H,35,36)(H,39,40)/t25-,26?,27-/m0/s1.

What are the key properties of (2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 632.65 g/mol, XLogP of 5.10, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54206191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).