KQ8

(2~{R},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid

Created: 2019-06-14
Last modified:  2020-04-01

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count6
Bond Count55
Aromatic Bond Count0
2D diagram of KQ8
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Chemical Component Summary

Name(2~{R},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
FormulaC15 H26 N4 O7 S2
Molecular Weight438.52
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](CN[S](N)(=O)=O)C2)[CH]1C)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC1C(NC(=C1SC2CC(NC2)CNS(=O)(=O)N)C(=O)O)C(C(C)O)C(=O)O
Canonical SMILESCACTVS3.385 C[C@@H](O)[C@H]([C@H]1NC(=C(S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]1[C@H](NC(=C1S[C@H]2C[C@H](NC2)CNS(=O)(=O)N)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O
InChIInChI1.03 InChI=1S/C15H26N4O7S2/c1-6-11(10(7(2)20)14(21)22)19-12(15(23)24)13(6)27-9-3-8(17-5-9)4-18-28(16,25)26/h6-11,17-20H,3-5H2,1-2H3,(H,21,22)(H,23,24)(H2,16,25,26)/t6-,7-,8+,9+,10-,11+/m1/s1
InChIKeyInChI1.03 DGCDKVKIMXIBKA-ZBJKAAEASA-N

Related Resource References

Resource NameReference
PubChem 146014952