QIK

(2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Created: 2022-11-01
Last modified:  2023-02-15

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Chemical Details

Formal Charge0
Atom Count126
Chiral Atom Count5
Bond Count133
Aromatic Bond Count32
2D diagram of QIK
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Chemical Component Summary

Name(2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FormulaC50 H57 Cl N10 O6 S2
Molecular Weight993.634
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CC(=O)NCCCCNC(=O)C[CH]2N=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(cc6)c7scnc7C)c8onc(C)c8
SMILESOpenEye OEToolkits3.1.0.0Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NC(CC(=O)NCCCCNC(=O)CC3c4nnc(n4-c5c(c(c(s5)C)C)C(=N3)c6ccc(cc6)Cl)C)c7ccc(cc7)c8c(ncs8)C)O
Canonical SMILESCACTVS3.385 CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)NCCCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(cc6)c7scnc7C)c8onc(C)c8
Canonical SMILESOpenEye OEToolkits3.1.0.0 Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCNC(=O)C[C@H]3c4nnc(n4-c5c(c(c(s5)C)C)C(=N3)c6ccc(cc6)Cl)C)c7ccc(cc7)c8c(ncs8)C)O
InChIInChI1.06 InChI=1S/C50H57ClN10O6S2/c1-26(2)43(40-20-27(3)59-67-40)49(66)60-24-36(62)21-39(60)48(65)56-37(32-10-12-34(13-11-32)46-29(5)54-25-68-46)22-41(63)52-18-8-9-19-53-42(64)23-38-47-58-57-31(7)61(47)50-44(28(4)30(6)69-50)45(55-38)33-14-16-35(51)17-15-33/h10-17,20,25-26,36-39,43,62H,8-9,18-19,21-24H2,1-7H3,(H,52,63)(H,53,64)(H,56,65)/t36-,37+,38+,39+,43-/m1/s1
InChIKeyInChI1.06 KRPIEYYWXMOWMP-CFAWEHKJSA-N

Related Resource References

Resource NameReference
PubChem 166607349