CID 3013219

4-(2-acetylamino-4-tert-butoxycarbonyl-butyrylamino)-4-(1-{1-[5-(1-allylaminooxalyl-butylcarbamoyl)-1-benzyl-2-oxo-imidazolidine-4-carbonyl]-2-methyl-propylcarbamoyl}-2-methyl-propylcarbamoyl)-butyric acid, tert-butyl ester

Structural Information

Molecular Formula
C50H76N8O13
SMILES
CCCC(C(=O)C(=O)NCC=C)NC(=O)[C@H]1C(NC(=O)N1CC2=CC=CC=C2)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)C
InChI
InChI=1S/C50H76N8O13/c1-14-19-32(41(62)47(68)51-26-15-2)53-46(67)40-39(57-48(69)58(40)27-31-20-17-16-18-21-31)42(63)37(28(3)4)55-45(66)38(29(5)6)56-44(65)34(23-25-36(61)71-50(11,12)13)54-43(64)33(52-30(7)59)22-24-35(60)70-49(8,9)10/h15-18,20-21,28-29,32-34,37-40H,2,14,19,22-27H2,1,3-13H3,(H,51,68)(H,52,59)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,57,69)/t32?,33-,34-,37-,38-,39?,40+/m0/s1
InChIKey
RDIQYOGTICETMN-IABDPXGUSA-N
Compound name
tert-butyl (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(5R)-1-benzyl-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

996.55316 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.56044 293.6
[M+Na]+ 1019.5424 290.5
[M-H]- 995.54588 300.1
[M+NH4]+ 1014.5870 295.3
[M+K]+ 1035.5163 281.7
[M+H-H2O]+ 979.55042 269.3
[M+HCOO]- 1041.5514 295.3
[M+CH3COO]- 1055.5670 341.7
[M+Na-2H]- 1017.5278 326.9
[M]+ 996.55261 328.4
[M]- 996.55371 328.4
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.