CID 507461

(4s)-5-[[(1s)-1-[[(1r)-2-[2-[4-(benzoylsulfamoyl)phenyl]ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C34H47N5O10S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)C2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C34H47N5O10S2/c1-21(2)18-27(36-32(44)26(14-15-29(40)41)38-34(46)49-19-22(3)4)33(45)37-28(20-50)31(43)35-17-16-23-10-12-25(13-11-23)51(47,48)39-30(42)24-8-6-5-7-9-24/h5-13,21-22,26-28,50H,14-20H2,1-4H3,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,42)(H,40,41)/t26-,27-,28-/m0/s1
InChIKey
FCKKBOVAFSFIPG-KCHLEUMXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-[4-(benzoylsulfamoyl)phenyl]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.2764 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.28368 255.5
[M+Na]+ 772.26562 260.6
[M-H]- 748.26912 261.2
[M+NH4]+ 767.31022 263.6
[M+K]+ 788.23956 250.4
[M+H-H2O]+ 732.27366 236.8
[M+HCOO]- 794.27460 237.6
[M+CH3COO]- 808.29025 291.7
[M+Na-2H]- 770.25107 289.4
[M]+ 749.27585 301.1
[M]- 749.27695 301.1
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.