(2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid

C23H34NO5P — CID 71316970

IUPAC(2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C2CCCCC2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1
InChIInChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21-/m1/s1
InChIKeyWOIWWYDXDVSWAZ-NHCUHLMSSA-N
MW435.50 g/mol
LogP4.16
Rot. Bonds9

About (2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid

(2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 71316970) has the molecular formula C23H34NO5P and a molecular weight of 435.50 g/mol. Its IUPAC name is (2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID71316970
Molecular FormulaC23H34NO5P
Molecular Weight435.50 g/mol
Exact Mass435.22
IUPAC Name(2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C2CCCCC2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1
InChIInChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21-/m1/s1
InChIKeyWOIWWYDXDVSWAZ-NHCUHLMSSA-N
XLogP4.16
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 12962084
(2R,4R)-4-cyclohexyl-1-[2-[[(1S)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 163285051
sodium;(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;hydride
CID 172995816
4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid
CID 23541232
deuterio (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylate
CID 91486821
4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 87501360
S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate
CID 142182662
(2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 67474671
sodium (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylate
CID 58616048
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
(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
CID 175083881
7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 13136851

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid (CID 71316970) is (2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1C[C@@H](C2CCCCC2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1.
What is the InChIKey of (2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WOIWWYDXDVSWAZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21-/m1/s1.
What are the key properties of (2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?
(2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 435.50 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71316970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).