QQL

4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide

Created: 2022-11-11
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count3
Bond Count70
Aromatic Bond Count10
2D diagram of QQL
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Chemical Component Summary

Name4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide
Systematic Name (OpenEye OEToolkits)4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide
FormulaC24 H33 N5 O6
Molecular Weight487.549
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC[N+]([O-])=O)C[CH]3CCNC3=O
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(CC[N+](=O)[O-])CC1CCNC1=O)NC(=O)c2cc3c([nH]2)cccc3OC
Canonical SMILESCACTVS3.385 COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC[N+]([O-])=O)C[C@@H]3CCNC3=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)C[C@@H](C(=O)N[C@H](CC[N+](=O)[O-])C[C@@H]1CCNC1=O)NC(=O)c2cc3c([nH]2)cccc3OC
InChIInChI1.06 InChI=1S/C24H33N5O6/c1-14(2)11-19(28-24(32)20-13-17-18(27-20)5-4-6-21(17)35-3)23(31)26-16(8-10-29(33)34)12-15-7-9-25-22(15)30/h4-6,13-16,19,27H,7-12H2,1-3H3,(H,25,30)(H,26,31)(H,28,32)/t15-,16+,19-/m0/s1
InChIKeyInChI1.06 FFTZSDWTZYJKTH-FCEWJHQRSA-N

Related Resource References

Resource NameReference
PubChem 169452775