CID 507597

(4s)-5-[(2s,4r)-4-benzyloxy-2-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C33H43ClN4O8S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CS)C(=O)NCCC2=CC=CC=C2Cl)OCC3=CC=CC=C3
InChI
InChI=1S/C33H43ClN4O8S/c1-21(2)18-46-33(44)37-26(12-13-29(39)40)32(43)38-17-24(45-19-22-8-4-3-5-9-22)16-28(38)31(42)36-27(20-47)30(41)35-15-14-23-10-6-7-11-25(23)34/h3-11,21,24,26-28,47H,12-20H2,1-2H3,(H,35,41)(H,36,42)(H,37,44)(H,39,40)/t24-,26+,27+,28+/m1/s1
InChIKey
DMMYLGUXXFWGDU-DALQOBCZSA-N
Compound name
(4S)-5-[(2S,4R)-2-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.249 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.25628 257.1
[M+Na]+ 713.23822 251.4
[M-H]- 689.24172 261.8
[M+NH4]+ 708.28282 254.7
[M+K]+ 729.21216 250.2
[M+H-H2O]+ 673.24626 248.5
[M+HCOO]- 735.24720 260.1
[M+CH3COO]- 749.26285 276.8
[M+Na-2H]- 711.22367 247.3
[M]+ 690.24845 263.7
[M]- 690.24955 263.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.