CID 466209

N-[1-[[(1s,3s)-1-benzyl-2-hydroxy-3-[[2-(1h-indole-2-carbonylamino)-3-methyl-butanoyl]amino]-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]-1h-indole-2-carboxamide

Structural Information

Molecular Formula
C45H50N6O5
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C3=CC4=CC=CC=C4N3)O)NC(=O)C5=CC6=CC=CC=C6N5
InChI
InChI=1S/C45H50N6O5/c1-27(2)39(50-42(53)37-25-31-19-11-13-21-33(31)46-37)44(55)48-35(23-29-15-7-5-8-16-29)41(52)36(24-30-17-9-6-10-18-30)49-45(56)40(28(3)4)51-43(54)38-26-32-20-12-14-22-34(32)47-38/h5-22,25-28,35-36,39-41,46-47,52H,23-24H2,1-4H3,(H,48,55)(H,49,56)(H,50,53)(H,51,54)/t35-,36-,39?,40?,41?/m0/s1
InChIKey
YYVKJSGIABNEJL-ZZHFZPARSA-N
Compound name
N-[1-[[(2S,4S)-3-hydroxy-4-[[2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

754.3843 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.39158 255.6
[M+Na]+ 777.37352 263.8
[M-H]- 753.37702 261.7
[M+NH4]+ 772.41812 262.0
[M+K]+ 793.34746 259.4
[M+H-H2O]+ 737.38156 232.4
[M+HCOO]- 799.38250 262.7
[M+CH3COO]- 813.39815 292.6
[M+Na-2H]- 775.35897 277.3
[M]+ 754.38375 307.6
[M]- 754.38485 307.6
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.