dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate

C36H50Li2N2O12P2 — CID 173252474

IUPACdilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCOC1C[C@@H](C(=O)[O-])N(C(=O)CP(=O)(O)CCCCc2ccccc2)C1.CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)CP(=O)(O)CCCCc2ccccc2)C1.[Li+].[Li+]
InChIInChI=1S/2C18H26NO6P.2Li/c2*1-25-15-11-16(18(21)22)19(12-15)17(20)13-26(23,24)10-6-5-9-14-7-3-2-4-8-14;;/h2*2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,21,22)(H,23,24);;/q;;2*+1/p-2/t15?,16-;15-,16+;;/m01../s1
InChIKeyHQZPYAKMPZSCFP-UCEGSNEYSA-L
MW778.63 g/mol
LogP-4.70
Rot. Bonds18

About dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate

dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate (PubChem CID 173252474) has the molecular formula C36H50Li2N2O12P2 and a molecular weight of 778.63 g/mol. Its IUPAC name is dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate
PubChem CID173252474
Molecular FormulaC36H50Li2N2O12P2
Molecular Weight778.63 g/mol
Exact Mass778.32
IUPAC Namedilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCOC1C[C@@H](C(=O)[O-])N(C(=O)CP(=O)(O)CCCCc2ccccc2)C1.CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)CP(=O)(O)CCCCc2ccccc2)C1.[Li+].[Li+]
InChIInChI=1S/2C18H26NO6P.2Li/c2*1-25-15-11-16(18(21)22)19(12-15)17(20)13-26(23,24)10-6-5-9-14-7-3-2-4-8-14;;/h2*2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,21,22)(H,23,24);;/q;;2*+1/p-2/t15?,16-;15-,16+;;/m01../s1
InChIKeyHQZPYAKMPZSCFP-UCEGSNEYSA-L
XLogP-4.70
TPSA213.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.63
LogP ≤ 5-4.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 71316970
4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 12962084
[2-[(8S)-8-methoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
CID 14103105
4-methoxy-1-(2-methyl-5-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 120534377
7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 13136851
methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 131712757
sodium (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylate
CID 58616048
dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate
CID 102504463
2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate
CID 22820634
4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 62364996
4-methoxy-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 24694883
1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 120534457

Frequently Asked Questions

What is the IUPAC name of dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate (CID 173252474) is dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate is COC1C[C@@H](C(=O)[O-])N(C(=O)CP(=O)(O)CCCCc2ccccc2)C1.CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)CP(=O)(O)CCCCc2ccccc2)C1.[Li+].[Li+].
What is the InChIKey of dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is HQZPYAKMPZSCFP-UCEGSNEYSA-L. The full InChI is InChI=1S/2C18H26NO6P.2Li/c2*1-25-15-11-16(18(21)22)19(12-15)17(20)13-26(23,24)10-6-5-9-14-7-3-2-4-8-14;;/h2*2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,21,22)(H,23,24);;/q;;2*+1/p-2/t15?,16-;15-,16+;;/m01../s1.
What are the key properties of dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate?
dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 778.63 g/mol, XLogP of -4.70, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 173252474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).