CID 5479301

Chembl314510

Structural Information

Molecular Formula
C40H45N5O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C3=CC=CC=C3)C(=O)NCC4=NC5=CC=CC=C5N4)O
InChI
InChI=1S/C40H45N5O5/c1-40(2,3)50-39(49)44-33(24-28-17-9-5-10-18-28)34(46)25-30(23-27-15-7-4-8-16-27)37(47)45-36(29-19-11-6-12-20-29)38(48)41-26-35-42-31-21-13-14-22-32(31)43-35/h4-22,30,33-34,36,46H,23-26H2,1-3H3,(H,41,48)(H,42,43)(H,44,49)(H,45,47)/t30-,33+,34+,36+/m1/s1
InChIKey
KZYLFEASAFYKMW-VUBDAARWSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

675.34204 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.34932 252.1
[M+Na]+ 698.33126 245.8
[M-H]- 674.33476 258.4
[M+NH4]+ 693.37586 246.6
[M+K]+ 714.30520 243.0
[M+H-H2O]+ 658.33930 239.9
[M+HCOO]- 720.34024 262.0
[M+CH3COO]- 734.35589 275.0
[M+Na-2H]- 696.31671 250.5
[M]+ 675.34149 250.9
[M]- 675.34259 250.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.