CID 479197

Benzyl-{5-[[4-(benzyl-{3-[benzyl-(5-{[5-(benzyl-tert-butoxycarbonyl-amino)-pentyl]-tert-butoxycarbonyl-amino}-pentanoyl)-amino]-2-oxo-propyl}-carbamoyl)-butyl]-(dimethyl-ethoxycarbonyl)-amino]-pentyl}-carbamic acid dimethyl-ethyl ester

Structural Information

Molecular Formula
C71H104N6O11
SMILES
CC(C)(C)OC(=O)N(CCCCCN(CC1=CC=CC=C1)C(=O)OC(C)(C)C)CCCCC(=O)N(CC2=CC=CC=C2)CC(=O)CN(CC3=CC=CC=C3)C(=O)CCCCN(CCCCCN(CC4=CC=CC=C4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C71H104N6O11/c1-68(2,3)85-64(81)72(45-29-17-31-49-74(66(83)87-70(7,8)9)51-57-35-19-13-20-36-57)47-33-27-43-62(79)76(53-59-39-23-15-24-40-59)55-61(78)56-77(54-60-41-25-16-26-42-60)63(80)44-28-34-48-73(65(82)86-69(4,5)6)46-30-18-32-50-75(67(84)88-71(10,11)12)52-58-37-21-14-22-38-58/h13-16,19-26,35-42H,17-18,27-34,43-56H2,1-12H3
InChIKey
LTHOQAZLKQUJTR-UHFFFAOYSA-N
Compound name
tert-butyl N-benzyl-N-[5-[[5-[benzyl-[3-[benzyl-[5-[5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-2-oxopropyl]amino]-5-oxopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1216.7764 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1217.7837 328.9
[M+Na]+ 1239.7656 334.8
[M-H]- 1215.7691 339.1
[M+NH4]+ 1234.8102 334.3
[M+K]+ 1255.7396 316.1
[M+H-H2O]+ 1199.7737 303.5
[M+HCOO]- 1261.7746 333.8
[M+CH3COO]- 1275.7903 375.6
[M+Na-2H]- 1237.7511 367.5
[M]+ 1216.7759 376.9
[M]- 1216.7769 376.9
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.