CID 489789

(2s)-n-(4-{(2s)-2-[(2-benzimidazol-2-ylethoxy)carbonylamino]-3,3-dimethylbutanoylamino}(1s,2s,3s,4s)-3-hydroxy-2-(hydroxymethyl)-5-phenyl-1-benzylpentyl)-2-[(2-benzimidazol-2-ylethoxy)carbonylamino]-3,3-dimethylbutanamide

Structural Information

Molecular Formula
C51H64N8O8
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CO)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)OCCC3=NC4=CC=CC=C4N3)O)NC(=O)OCCC5=NC6=CC=CC=C6N5
InChI
InChI=1S/C51H64N8O8/c1-50(2,3)44(58-48(64)66-27-25-41-52-35-21-13-14-22-36(35)53-41)46(62)56-39(29-32-17-9-7-10-18-32)34(31-60)43(61)40(30-33-19-11-8-12-20-33)57-47(63)45(51(4,5)6)59-49(65)67-28-26-42-54-37-23-15-16-24-38(37)55-42/h7-24,34,39-40,43-45,60-61H,25-31H2,1-6H3,(H,52,53)(H,54,55)(H,56,62)(H,57,63)(H,58,64)(H,59,65)/t34-,39+,40+,43+,44-,45-/m1/s1
InChIKey
KNPCESBUJLHXJS-OERLACRRSA-N
Compound name
2-(1H-benzimidazol-2-yl)ethyl N-[(2S)-1-[[(2S,3S,4S,5S)-5-[[(2S)-2-[2-(1H-benzimidazol-2-yl)ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-3-hydroxy-4-(hydroxymethyl)-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

916.48474 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.49202 271.1
[M+Na]+ 939.47396 278.3
[M-H]- 915.47746 273.4
[M+NH4]+ 934.51856 275.3
[M+K]+ 955.44790 270.1
[M+H-H2O]+ 899.48200 245.9
[M+HCOO]- 961.48294 275.8
[M+CH3COO]- 975.49859 278.4
[M+Na-2H]- 937.45941 286.8
[M]+ 916.48419 315.0
[M]- 916.48529 315.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.