CID 15693473

N'-(2-dimethylaminoethyl)-n-[5(s)-[(tert-butoxycarbonyl)amino]-4(s)-hydroxy-6-phenyl-2(r)-(phenylmethyl)hexanoyl]isoleucine amide

Structural Information

Molecular Formula
C34H52N4O5
SMILES
CC[C@H](C)[C@@H](C(=O)NCCN(C)C)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C34H52N4O5/c1-8-24(2)30(32(41)35-19-20-38(6)7)37-31(40)27(21-25-15-11-9-12-16-25)23-29(39)28(22-26-17-13-10-14-18-26)36-33(42)43-34(3,4)5/h9-18,24,27-30,39H,8,19-23H2,1-7H3,(H,35,41)(H,36,42)(H,37,40)/t24-,27+,28-,29-,30-/m0/s1
InChIKey
INSYLCWVXCHWON-WCSHJNDUSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S,3S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.3938 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.40108 251.6
[M+Na]+ 619.38302 244.2
[M-H]- 595.38652 254.6
[M+NH4]+ 614.42762 241.9
[M+K]+ 635.35696 245.4
[M+H-H2O]+ 579.39106 240.9
[M+HCOO]- 641.39200 264.4
[M+CH3COO]- 655.40765 273.6
[M+Na-2H]- 617.36847 243.1
[M]+ 596.39325 253.3
[M]- 596.39435 253.3
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.