2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid

C27H34N3O5P — CID 70475419

IUPAC2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)C1(C(=O)O)C(P(=O)(Cc2ccccc2)Cc2ccccc2)CCN1C(=O)C1CCCN1
InChIInChI=1S/C27H34N3O5P/c1-19(28)24(31)27(26(33)34)23(14-16-30(27)25(32)22-13-8-15-29-22)36(35,17-20-9-4-2-5-10-20)18-21-11-6-3-7-12-21/h2-7,9-12,19,22-23,29H,8,13-18,28H2,1H3,(H,33,34)
InChIKeyZWJQGFAJMFKQSZ-UHFFFAOYSA-N
MW511.56 g/mol
LogP2.84
Rot. Bonds9

About 2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid

2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 70475419) has the molecular formula C27H34N3O5P and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID70475419
Molecular FormulaC27H34N3O5P
Molecular Weight511.56 g/mol
Exact Mass511.22
IUPAC Name2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)C1(C(=O)O)C(P(=O)(Cc2ccccc2)Cc2ccccc2)CCN1C(=O)C1CCCN1
InChIInChI=1S/C27H34N3O5P/c1-19(28)24(31)27(26(33)34)23(14-16-30(27)25(32)22-13-8-15-29-22)36(35,17-20-9-4-2-5-10-20)18-21-11-6-3-7-12-21/h2-7,9-12,19,22-23,29H,8,13-18,28H2,1H3,(H,33,34)
InChIKeyZWJQGFAJMFKQSZ-UHFFFAOYSA-N
XLogP2.84
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-benzyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 129048718
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
[(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid
CID 139908650
[(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid
CID 138597555
2-phenyl-1-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
CID 160707821
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 90124086
(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 119399417
benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
CID 88790917
benzyl (3S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylate
CID 67755202
benzyl formate;pyrrolidin-1-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 174487902
(3-benzylpiperidin-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119320187
3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119306810

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 70475419) is 2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid is CC(N)C(=O)C1(C(=O)O)C(P(=O)(Cc2ccccc2)Cc2ccccc2)CCN1C(=O)C1CCCN1.
What is the InChIKey of 2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZWJQGFAJMFKQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N3O5P/c1-19(28)24(31)27(26(33)34)23(14-16-30(27)25(32)22-13-8-15-29-22)36(35,17-20-9-4-2-5-10-20)18-21-11-6-3-7-12-21/h2-7,9-12,19,22-23,29H,8,13-18,28H2,1H3,(H,33,34).
What are the key properties of 2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid?
2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 511.56 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70475419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).