CID 472586

(2s)-n-((1s,2s)-2-hydroxy-3-{[(5-isoxazol-3-yl(2-thienyl))sulfonyl](2-methylpropyl)amino}-1-benzylpropyl)-4-oxo-2-(2-quinolylcarbonylamino)pentanamide

Structural Information

Molecular Formula
C36H39N5O7S2
SMILES
CC(C)CN(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)C)NC(=O)C2=NC3=CC=CC=C3C=C2)O)S(=O)(=O)C4=CC=C(S4)C5=NOC=C5
InChI
InChI=1S/C36H39N5O7S2/c1-23(2)21-41(50(46,47)34-16-15-33(49-34)28-17-18-48-40-28)22-32(43)30(20-25-9-5-4-6-10-25)38-36(45)31(19-24(3)42)39-35(44)29-14-13-26-11-7-8-12-27(26)37-29/h4-18,23,30-32,43H,19-22H2,1-3H3,(H,38,45)(H,39,44)/t30-,31-,32-/m0/s1
InChIKey
XAZOPSLMIHGTDE-CPCREDONSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.22906 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.23634 259.4
[M+Na]+ 740.21828 256.4
[M-H]- 716.22178 269.7
[M+NH4]+ 735.26288 255.7
[M+K]+ 756.19222 256.7
[M+H-H2O]+ 700.22632 251.9
[M+HCOO]- 762.22726 264.4
[M+CH3COO]- 776.24291 280.3
[M+Na-2H]- 738.20373 258.6
[M]+ 717.22851 267.2
[M]- 717.22961 267.2
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.