dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate

C21H30FLi2N2O6P — CID 102504463

IUPACdilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate
SMILESNCCCC[C@H](OP(=O)([O-])CCCCc1ccccc1)C(=O)N1C[C@@H](F)C[C@H]1C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C21H32FN2O6P.2Li/c22-17-14-18(21(26)27)24(15-17)20(25)19(11-4-6-12-23)30-31(28,29)13-7-5-10-16-8-2-1-3-9-16;;/h1-3,8-9,17-19H,4-7,10-15,23H2,(H,26,27)(H,28,29);;/q;2*+1/p-2/t17-,18-,19-;;/m0../s1
InChIKeyYNWOJYFDCVPTQF-KXJNLPJSSA-L
MW470.33 g/mol
LogP-5.23
Rot. Bonds13

About dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate

dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate (PubChem CID 102504463) has the molecular formula C21H30FLi2N2O6P and a molecular weight of 470.33 g/mol. Its IUPAC name is dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate
PubChem CID102504463
Molecular FormulaC21H30FLi2N2O6P
Molecular Weight470.33 g/mol
Exact Mass470.21
IUPAC Namedilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate
SMILESNCCCC[C@H](OP(=O)([O-])CCCCc1ccccc1)C(=O)N1C[C@@H](F)C[C@H]1C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C21H32FN2O6P.2Li/c22-17-14-18(21(26)27)24(15-17)20(25)19(11-4-6-12-23)30-31(28,29)13-7-5-10-16-8-2-1-3-9-16;;/h1-3,8-9,17-19H,4-7,10-15,23H2,(H,26,27)(H,28,29);;/q;2*+1/p-2/t17-,18-,19-;;/m0../s1
InChIKeyYNWOJYFDCVPTQF-KXJNLPJSSA-L
XLogP-5.23
TPSA135.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 5-5.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-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

(2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid
CID 14630815
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
2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid
CID 14630782
[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium
CID 70364474
(2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carboxylic acid;(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate
CID 87428269
sodium (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylate
CID 58616048
2-(3-aminopropyl)-6-phenylhexanoic acid
CID 114335136
(1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56622198
[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-2-phenylethyl]-oxophosphanium
CID 70364497
13-phenyltridecan-1-amine
CID 19801439
4-phenylbutan-1-amine;hydrochloride
CID 44630065
(2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid
CID 12989019

Frequently Asked Questions

What is the IUPAC name of dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate (CID 102504463) is dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate is NCCCC[C@H](OP(=O)([O-])CCCCc1ccccc1)C(=O)N1C[C@@H](F)C[C@H]1C(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is YNWOJYFDCVPTQF-KXJNLPJSSA-L. The full InChI is InChI=1S/C21H32FN2O6P.2Li/c22-17-14-18(21(26)27)24(15-17)20(25)19(11-4-6-12-23)30-31(28,29)13-7-5-10-16-8-2-1-3-9-16;;/h1-3,8-9,17-19H,4-7,10-15,23H2,(H,26,27)(H,28,29);;/q;2*+1/p-2/t17-,18-,19-;;/m0../s1.
What are the key properties of dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate?
dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 470.33 g/mol, XLogP of -5.23, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 102504463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).