B93

(3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid


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Chemical Component Summary

Name(3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
Identifiers(3S)-3-[[(8S)-2-[2-(1H-benzimidazol-5-ylcarbonylamino)ethyl]-6-(cyclohexylmethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid
FormulaC29 H35 N7 O7
Molecular Weight593.631
TypeNON-POLYMER
Isomeric SMILESCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C(CN2N1C(=O)N(C2=O)CCNC(=O)c3ccc4c(c3)nc[nH]4)CC5CCCCC5
InChIInChI=1S/C29H35N7O7/c1-17(37)22(14-25(38)39)33-27(41)24-12-19(11-18-5-3-2-4-6-18)15-35-28(42)34(29(43)36(24)35)10-9-30-26(40)20-7-8-21-23(13-20)32-16-31-21/h7-8,12-13,16,18,22,24H,2-6,9-11,14-15H2,1H3,(H,30,40)(H,31,32)(H,33,41)(H,38,39)/t22-,24-/m0/s1
InChIKeyCSBIJWXSABAIKK-UPVQGACJSA-N

Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count2
Bond Count82
Aromatic Bond Count10

Related Resource References

Resource NameReference
PubChem 49866676