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

C28H35N2O10P — CID 54232398

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

(2S)-1-[2-[[(1S)-1-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54232398) has the molecular formula C28H35N2O10P and a molecular weight of 590.57 g/mol. Its IUPAC name is (2S)-1-[2-[[(1S)-1-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(1S)-1-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 54232398
• Molecular Formula: C28H35N2O10P
• Molecular Weight: 590.57 g/mol
• Exact Mass: 590.20
• IUPAC Name: (2S)-1-[2-[[(1S)-1-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@@H](OC(=O)c1ccccc1)P(=O)(O)OC(CCCCNC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C28H35N2O10P/c1-20(39-27(34)22-13-6-3-7-14-22)41(36,37)40-24(25(31)30-18-10-15-23(30)26(32)33)16-8-9-17-29-28(35)38-19-21-11-4-2-5-12-21/h2-7,11-14,20,23-24H,8-10,15-19H2,1H3,(H,29,35)(H,32,33)(H,36,37)/t20-,23-,24?/m0/s1
• InChIKey: QKEMEEUWFDWQOE-AEPCKBASSA-N
• XLogP: 3.93
• TPSA: 168.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	3.93
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-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[[(1S)-1-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid (CID 54232398) is (2S)-1-[2-[[(1S)-1-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[2-[[(1S)-1-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid is C[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-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QKEMEEUWFDWQOE-AEPCKBASSA-N. The full InChI is InChI=1S/C28H35N2O10P/c1-20(39-27(34)22-13-6-3-7-14-22)41(36,37)40-24(25(31)30-18-10-15-23(30)26(32)33)16-8-9-17-29-28(35)38-19-21-11-4-2-5-12-21/h2-7,11-14,20,23-24H,8-10,15-19H2,1H3,(H,29,35)(H,32,33)(H,36,37)/t20-,23-,24?/m0/s1.

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

(2S)-1-[2-[[(1S)-1-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 590.57 g/mol, XLogP of 3.93, 14 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-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54232398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).