CID 476400

[s-(r*r*)]-2-{2-[2-(1-t-butoxycarbonyl-3-carbamoyl-propylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-benzoylamino}-4-carbamoyl-butyric acid t-butyl ester

Structural Information

Molecular Formula
C32H42N4O8S2
SMILES
CC(C)(C)OC(=O)[C@H](CCC(=O)N)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CCC(=O)N)C(=O)OC(C)(C)C
InChI
InChI=1S/C32H42N4O8S2/c1-31(2,3)43-29(41)21(15-17-25(33)37)35-27(39)19-11-7-9-13-23(19)45-46-24-14-10-8-12-20(24)28(40)36-22(16-18-26(34)38)30(42)44-32(4,5)6/h7-14,21-22H,15-18H2,1-6H3,(H2,33,37)(H2,34,38)(H,35,39)(H,36,40)/t21-,22-/m0/s1
InChIKey
DYJPBLXSZDZFPV-VXKWHMMOSA-N
Compound name
tert-butyl (2S)-5-amino-2-[[2-[[2-[[(2S)-5-amino-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.2444 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.25168 254.5
[M+Na]+ 697.23362 247.6
[M-H]- 673.23712 255.2
[M+NH4]+ 692.27822 239.4
[M+K]+ 713.20756 246.8
[M+H-H2O]+ 657.24166 244.4
[M+HCOO]- 719.24260 226.3
[M+CH3COO]- 733.25825 278.8
[M+Na-2H]- 695.21907 250.1
[M]+ 674.24385 258.6
[M]- 674.24495 258.6
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.