A1AGE

(1R,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

Created: 2024-02-29
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count5
Bond Count80
Aromatic Bond Count6
2D diagram of A1AGE
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Chemical Component Summary

Name(1R,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[(2~{S})-4-methyl-2-[[(2~{S})-5-oxidanylidene-1-(phenylmethyl)pyrrolidin-2-yl]methoxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
FormulaC26 H38 N4 O9 S
Molecular Weight582.666
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1ccccc1)C(O)S(=O)(=O)O
SMILESCACTVS3.385CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2Cc3ccccc3
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2Cc3ccccc3
InChIInChI1.06 InChI=1S/C26H38N4O9S/c1-16(2)12-20(24(33)28-21(25(34)40(36,37)38)13-18-10-11-27-23(18)32)29-26(35)39-15-19-8-9-22(31)30(19)14-17-6-4-3-5-7-17/h3-7,16,18-21,25,34H,8-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,35)(H,36,37,38)/t18-,19-,20-,21-,25+/m0/s1
InChIKeyInChI1.06 AUDFKQBBLRSAHE-ROYUMMMZSA-N