CID 489379

(2s,3s)-2-({1-[(s)-1-((r)-4-{(1s,2s)-1-[(1h-benzimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butylcarbamoyl}-2-hydroxy-5-phenyl-pentyl)-pyrrolidin-2-yl]-methanoyl}-amino)-3-methyl-pentanoic acid tert-butyl ester

Structural Information

Molecular Formula
C41H60N6O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@H](CC3=CC=CC=C3)CC(CN4CCC[C@H]4C(=O)N[C@@H]([C@@H](C)CC)C(=O)OC(C)(C)C)O
InChI
InChI=1S/C41H60N6O6/c1-8-26(3)35(39(51)42-24-34-43-31-18-13-14-19-32(31)44-34)45-37(49)29(22-28-16-11-10-12-17-28)23-30(48)25-47-21-15-20-33(47)38(50)46-36(27(4)9-2)40(52)53-41(5,6)7/h10-14,16-19,26-27,29-30,33,35-36,48H,8-9,15,20-25H2,1-7H3,(H,42,51)(H,43,44)(H,45,49)(H,46,50)/t26-,27-,29+,30?,33-,35-,36-/m0/s1
InChIKey
DKMJEMGMFYYRQX-AKXCKFLNSA-N
Compound name
tert-butyl (2S,3S)-2-[[(2S)-1-[(4R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-benzyl-2-hydroxy-5-oxopentyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.45746 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.46474 269.0
[M+Na]+ 755.44668 259.3
[M-H]- 731.45018 271.5
[M+NH4]+ 750.49128 262.8
[M+K]+ 771.42062 260.1
[M+H-H2O]+ 715.45472 259.9
[M+HCOO]- 777.45566 272.5
[M+CH3COO]- 791.47131 289.2
[M+Na-2H]- 753.43213 272.9
[M]+ 732.45691 269.4
[M]- 732.45801 269.4
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.