CID 3013221

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

Structural Information

Molecular Formula
C52H78N8O15
SMILES
CCCC(C(=O)C(=O)NCC(=O)OCC=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/C52H78N8O15/c1-14-19-33(43(65)49(71)53-27-38(64)73-26-15-2)55-48(70)42-41(59-50(72)60(42)28-32-20-17-16-18-21-32)44(66)39(29(3)4)57-47(69)40(30(5)6)58-46(68)35(23-25-37(63)75-52(11,12)13)56-45(67)34(54-31(7)61)22-24-36(62)74-51(8,9)10/h15-18,20-21,29-30,33-35,39-42H,2,14,19,22-28H2,1,3-13H3,(H,53,71)(H,54,61)(H,55,70)(H,56,67)(H,57,69)(H,58,68)(H,59,72)/t33?,34-,35-,39-,40-,41?,42+/m0/s1
InChIKey
YCYPXFNVORSAJK-YUFHMERCSA-N
Compound name
tert-butyl (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(5R)-1-benzyl-5-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]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

1054.5587 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.5660 299.5
[M+Na]+ 1077.5479 295.0
[M-H]- 1053.5514 306.6
[M+NH4]+ 1072.5925 300.7
[M+K]+ 1093.5219 286.2
[M+H-H2O]+ 1037.5560 274.8
[M+HCOO]- 1099.5569 300.6
[M+CH3COO]- 1113.5726 302.6
[M+Na-2H]- 1075.5334 333.2
[M]+ 1054.5582 331.8
[M]- 1054.5592 331.8
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.