dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate)

C48H54Li2N4O12P2+2 — CID 173404961

About dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate)

dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate) (PubChem CID 173404961) has the molecular formula C48H54Li2N4O12P2+2 and a molecular weight of 954.81 g/mol. Its IUPAC name is dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate).

Molecular Properties

• Compound Name: dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate)
• PubChem CID: 173404961
• Molecular Formula: C48H54Li2N4O12P2+2
• Molecular Weight: 954.81 g/mol
• Exact Mass: 954.35
• IUPAC Name: dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate)
• SMILES: CC(O[P+](=O)[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].CC(O[P+](=O)[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].[Li+].[Li+]
• InChI: InChI=1S/2C24H27N2O6P.2Li/c2*1-17(23(28)26-16-8-13-20(26)24(29)30)32-33(31)21(15-14-18-9-4-2-5-10-18)25-22(27)19-11-6-3-7-12-19;;/h2*2-7,9-12,17,20-21H,8,13-16H2,1H3,(H-,25,27,29,30);;/q;;2*+1/t2*17?,20-,21-;;/m00../s1
• InChIKey: ANKSLTDSZJVINP-LSKNZCOVSA-N
• XLogP: -1.46
• TPSA: 231.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.81
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate)?

The IUPAC name of dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate) (CID 173404961) is dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate).

What is the SMILES notation for dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate)?

The canonical SMILES for dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate) is CC(O[P+](=O)[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].CC(O[P+](=O)[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].[Li+].[Li+].

What is the InChIKey of dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate)?

The InChIKey is ANKSLTDSZJVINP-LSKNZCOVSA-N. The full InChI is InChI=1S/2C24H27N2O6P.2Li/c2*1-17(23(28)26-16-8-13-20(26)24(29)30)32-33(31)21(15-14-18-9-4-2-5-10-18)25-22(27)19-11-6-3-7-12-19;;/h2*2-7,9-12,17,20-21H,8,13-16H2,1H3,(H-,25,27,29,30);;/q;;2*+1/t2*17?,20-,21-;;/m00../s1.

What are the key properties of dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate)?

dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate) has a molecular weight of 954.81 g/mol, XLogP of -1.46, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium bis((2S)-1-[2-[[(1S)-1-benzamido-3-phenylpropyl]-oxophosphaniumyl]oxypropanoyl]pyrrolidine-2-carboxylate) is sourced from PubChem (CID 173404961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).