YHJ

benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate

Created: 2021-03-08
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count5
Bond Count65
Aromatic Bond Count6
2D diagram of YHJ
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Chemical Component Summary

Namebenzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
Systematic Name (OpenEye OEToolkits)(phenylmethyl) (3~{S},6~{a}~{R})-3-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-2-carboxylate
FormulaC23 H31 N3 O5
Molecular Weight429.509
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)OCc1ccccc1
SMILESCACTVS3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3CCC[CH]3CN2C(=O)OCc4ccccc4
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)COC(=O)N2CC3CCCC3C2C(=O)NC(CC4CCNC4=O)CO
Canonical SMILESCACTVS3.385 OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)OCc4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)COC(=O)N2C[C@@H]3CCCC3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO
InChIInChI1.03 InChI=1S/C23H31N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,16-20,27H,4,7-14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
InChIKeyInChI1.03 BQHAUUUZCGWWEE-HVTWWXFQSA-N

Related Resource References

Resource NameReference
PubChem 155818903