CID 479205

Benzyl-{3-[[2-(benzyl-{3-[benzyl-(3-{[3-(benzyl-tert-butoxycarbonyl-amino)-propyl]-tert-butoxycarbonyl-amino}-propanoyl)-amino]-2-hydroxy-propyl}-carbamoyl)-ethyl]-(dimethyl-ethoxycarbonyl)-amino]-propyl}-carbamic acid dimethyl-ethyl ester

Structural Information

Molecular Formula
C63H90N6O11
SMILES
CC(C)(C)OC(=O)N(CCCN(CC1=CC=CC=C1)C(=O)OC(C)(C)C)CCC(=O)N(CC2=CC=CC=C2)CC(CN(CC3=CC=CC=C3)C(=O)CCN(CCCN(CC4=CC=CC=C4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O
InChI
InChI=1S/C63H90N6O11/c1-60(2,3)77-56(73)64(37-25-39-66(58(75)79-62(7,8)9)43-49-27-17-13-18-28-49)41-35-54(71)68(45-51-31-21-15-22-32-51)47-53(70)48-69(46-52-33-23-16-24-34-52)55(72)36-42-65(57(74)78-61(4,5)6)38-26-40-67(59(76)80-63(10,11)12)44-50-29-19-14-20-30-50/h13-24,27-34,53,70H,25-26,35-48H2,1-12H3
InChIKey
UIRVKISARPMQFX-UHFFFAOYSA-N
Compound name
tert-butyl N-benzyl-N-[3-[[3-[benzyl-[3-[benzyl-[3-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-hydroxypropyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1106.6667 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1107.6740 310.9
[M+Na]+ 1129.6559 316.7
[M-H]- 1105.6594 321.0
[M+NH4]+ 1124.7005 316.4
[M+K]+ 1145.6299 299.4
[M+H-H2O]+ 1089.6640 285.8
[M+HCOO]- 1151.6649 316.3
[M+CH3COO]- 1165.6806 359.0
[M+Na-2H]- 1127.6414 349.2
[M]+ 1106.6662 359.1
[M]- 1106.6672 359.1
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.