CID 479201

Tert-butyl n-benzyl-n-[5-[benzyl-[3-[benzyl-[5-[benzyl(tert-butoxycarbonyl)amino]pentanoyl]amino]-2-hydroxy-propyl]amino]-5-oxo-pentyl]carbamate

Structural Information

Molecular Formula
C51H68N4O7
SMILES
CC(C)(C)OC(=O)N(CCCCC(=O)N(CC1=CC=CC=C1)CC(CN(CC2=CC=CC=C2)C(=O)CCCCN(CC3=CC=CC=C3)C(=O)OC(C)(C)C)O)CC4=CC=CC=C4
InChI
InChI=1S/C51H68N4O7/c1-50(2,3)61-48(59)52(35-41-23-11-7-12-24-41)33-21-19-31-46(57)54(37-43-27-15-9-16-28-43)39-45(56)40-55(38-44-29-17-10-18-30-44)47(58)32-20-22-34-53(49(60)62-51(4,5)6)36-42-25-13-8-14-26-42/h7-18,23-30,45,56H,19-22,31-40H2,1-6H3
InChIKey
UFOHSQJIOYXOPD-UHFFFAOYSA-N
Compound name
tert-butyl N-benzyl-N-[5-[benzyl-[3-[benzyl-[5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-2-hydroxypropyl]amino]-5-oxopentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

848.5088 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.51608 302.7
[M+Na]+ 871.49802 290.4
[M-H]- 847.50152 312.7
[M+NH4]+ 866.54262 278.2
[M+K]+ 887.47196 293.7
[M+H-H2O]+ 831.50606 287.5
[M+HCOO]- 893.50700 314.6
[M+CH3COO]- 907.52265 317.1
[M+Na-2H]- 869.48347 296.6
[M]+ 848.50825 310.2
[M]- 848.50935 310.2
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.