CID 485051

(s)-2-[(s)-2-[benzyloxy-((s)-2-tert-butoxycarbonylamino-3-thiazol-2-yl-propanoyl)-amino]-3-(4-hydroxy-phenyl)-propanoylamino]-3-phenyl-propionic acid, benzyl ester

Structural Information

Molecular Formula
C43H46N4O8S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=NC=CS1)C(=O)N([C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C43H46N4O8S/c1-43(2,3)55-42(52)46-35(27-38-44-23-24-56-38)40(50)47(54-29-33-17-11-6-12-18-33)37(26-31-19-21-34(48)22-20-31)39(49)45-36(25-30-13-7-4-8-14-30)41(51)53-28-32-15-9-5-10-16-32/h4-24,35-37,48H,25-29H2,1-3H3,(H,45,49)(H,46,52)/t35-,36-,37-/m0/s1
InChIKey
AAZYBCIFENLSQW-FSEITFBQSA-N
Compound name
benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoyl]-phenylmethoxyamino]propanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

778.30365 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.31093 272.4
[M+Na]+ 801.29287 263.6
[M-H]- 777.29637 283.1
[M+NH4]+ 796.33747 264.1
[M+K]+ 817.26681 264.8
[M+H-H2O]+ 761.30091 260.0
[M+HCOO]- 823.30185 280.8
[M+CH3COO]- 837.31750 290.8
[M+Na-2H]- 799.27832 269.1
[M]+ 778.30310 277.1
[M]- 778.30420 277.1
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.