A1IJZ

(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-[(2S)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

Created:2024-08-03
Last modified:  2025-01-22

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count5
Bond Count67
Aromatic Bond Count6
2D diagram of A1IJZ
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Chemical Component Summary

Name(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-[(2S)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
FormulaC23 H32 N4 O6
Molecular Weight460.523
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)Cc2ccccc2)C(O)=O)C(=O)N3CCC[CH]3C(O)=O
SMILESOpenEye OEToolkits2.0.7CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(Cc3ccccc3)N)C(=O)O
Canonical SMILESCACTVS3.385 C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)Cc2ccccc2)C(O)=O)C(=O)N3CCC[C@H]3C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2CCCN2C(=O)[C@H](Cc3ccccc3)N)C(=O)O
InChIInChI1.06 InChI=1S/C23H32N4O6/c1-14(20(28)27-12-6-10-18(27)22(30)31)25-19(23(32)33)17-9-5-11-26(17)21(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,25H,5-6,9-13,24H2,1H3,(H,30,31)(H,32,33)/t14-,16-,17-,18-,19-/m0/s1
InChIKeyInChI1.06 NUJBMBAZXCRUTK-GBBGEASQSA-N

Related Resource References

Resource NameReference
PubChem 137649966
ChEMBL CHEMBL4076063