CID 6323486

{(1s)-1-benzyl-4-[3-carbamoyl-1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-(s)-propylcarbamoyl]-2-oxo-5-phenyl-pentyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C38H47N5O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31+/m1/s1
InChIKey
DDOOHEYBNHOFCV-BHSUFKTOSA-N
Compound name
tert-butyl N-[(2S,5R)-6-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.34753 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.35481 261.2
[M+Na]+ 708.33675 251.8
[M-H]- 684.34025 265.9
[M+NH4]+ 703.38135 255.4
[M+K]+ 724.31069 254.0
[M+H-H2O]+ 668.34479 249.4
[M+HCOO]- 730.34573 273.5
[M+CH3COO]- 744.36138 288.6
[M+Na-2H]- 706.32220 253.2
[M]+ 685.34698 259.1
[M]- 685.34808 259.1
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.