benzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate

C24H36N3O5P — CID 54001803

IUPACbenzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate
SMILESCCP(=O)(CC)[C@@]1(C(=O)OCc2ccccc2)CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)N
InChIInChI=1S/C24H36N3O5P/c1-4-33(31,5-2)24(23(30)32-17-19-11-7-6-8-12-19)14-10-16-27(24)22(29)20-13-9-15-26(20)21(28)18(3)25/h6-8,11-12,18,20H,4-5,9-10,13-17,25H2,1-3H3/t18-,20-,24+/m0/s1
InChIKeyKMDIBCBVRZCNCT-VAXXYWNWSA-N
MW477.54 g/mol
LogP2.79
Rot. Bonds8

About benzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate

benzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate (PubChem CID 54001803) has the molecular formula C24H36N3O5P and a molecular weight of 477.54 g/mol. Its IUPAC name is benzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate
PubChem CID54001803
Molecular FormulaC24H36N3O5P
Molecular Weight477.54 g/mol
Exact Mass477.24
IUPAC Namebenzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate
SMILESCCP(=O)(CC)[C@@]1(C(=O)OCc2ccccc2)CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)N
InChIInChI=1S/C24H36N3O5P/c1-4-33(31,5-2)24(23(30)32-17-19-11-7-6-8-12-19)14-10-16-27(24)22(29)20-13-9-15-26(20)21(28)18(3)25/h6-8,11-12,18,20H,4-5,9-10,13-17,25H2,1-3H3/t18-,20-,24+/m0/s1
InChIKeyKMDIBCBVRZCNCT-VAXXYWNWSA-N
XLogP2.79
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate
CID 70039995
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide
CID 135309227
benzyl N-[[1-(2-aminopropanoyl)pyrrolidin-2-yl]methyl]-N-ethylcarbamate
CID 77144060
benzyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-ethylcarbamate
CID 66566751
benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 56845611
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
CID 22853357
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96554000

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate (CID 54001803) is benzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate is CCP(=O)(CC)[C@@]1(C(=O)OCc2ccccc2)CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)N.
What is the InChIKey of benzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate?
The InChIKey is KMDIBCBVRZCNCT-VAXXYWNWSA-N. The full InChI is InChI=1S/C24H36N3O5P/c1-4-33(31,5-2)24(23(30)32-17-19-11-7-6-8-12-19)14-10-16-27(24)22(29)20-13-9-15-26(20)21(28)18(3)25/h6-8,11-12,18,20H,4-5,9-10,13-17,25H2,1-3H3/t18-,20-,24+/m0/s1.
What are the key properties of benzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate?
benzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate is sourced from PubChem (CID 54001803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).