KQD

(3S,4S,3'S,4'S)-1,1'-(1,4-phenylenedicarbonyl)bis{N~3~,N~4~-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxami de}

Created: 2019-01-03
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count124
Chiral Atom Count12
Bond Count134
Aromatic Bond Count30
2D diagram of KQD
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Chemical Component Summary

Name(3S,4S,3'S,4'S)-1,1'-(1,4-phenylenedicarbonyl)bis{N~3~,N~4~-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxami de}
SynonymsDiprovocim
Systematic Name (OpenEye OEToolkits)(3~{S},4~{S})-1-[4-[(3~{S},4~{S})-3,4-bis[[(1~{S},2~{R})-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]carbonylphenyl]carbonyl-~{N}3,~{N}4-bis[(1~{S},2~{R})-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
FormulaC56 H56 N6 O6
Molecular Weight909.08
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(=O)(c1ccc(cc1)C(N6CC(C(=O)NC2CC2c3ccccc3)C(C(=O)NC4CC4c5ccccc5)C6)=O)N9CC(C(=O)NC7CC7c8ccccc8)C(C9)C(=O)NC%10CC%10c%11ccccc%11
SMILESCACTVS3.385O=C(N[CH]1C[CH]1c2ccccc2)[CH]3CN(C[CH]3C(=O)N[CH]4C[CH]4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7C[CH]([CH](C7)C(=O)N[CH]8C[CH]8c9ccccc9)C(=O)N[CH]%10C[CH]%10c%11ccccc%11
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C(=O)NC8CC8c9ccccc9)C(=O)NC1CC1c1ccccc1
Canonical SMILESCACTVS3.385 O=C(N[C@H]1C[C@@H]1c2ccccc2)[C@@H]3CN(C[C@H]3C(=O)N[C@H]4C[C@@H]4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7C[C@H]([C@@H](C7)C(=O)N[C@H]8C[C@@H]8c9ccccc9)C(=O)N[C@H]%10C[C@@H]%10c%11ccccc%11
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)[C@H]2C[C@@H]2NC(=O)[C@@H]3CN(C[C@H]3C(=O)N[C@H]4C[C@@H]4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7C[C@H]([C@@H](C7)C(=O)N[C@H]8C[C@@H]8c9ccccc9)C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI1.03 InChI=1S/C56H56N6O6/c63-51(57-47-25-39(47)33-13-5-1-6-14-33)43-29-61(30-44(43)52(64)58-48-26-40(48)34-15-7-2-8-16-34)55(67)37-21-23-38(24-22-37)56(68)62-31-45(53(65)59-49-27-41(49)35-17-9-3-10-18-35)46(32-62)54(66)60-50-28-42(50)36-19-11-4-12-20-36/h1-24,39-50H,25-32H2,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+/m1/s1
InChIKeyInChI1.03 ABZBNXFGYUSVCJ-UYMKNZQYSA-N

Related Resource References

Resource NameReference
PubChem 137553173