CID 3011091

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl(6-quinolylsulfonyl)amino]propyl]-3,3-dimethyl-2-[[2-[(1-methyl-1-phenyl-ethyl)amino]acetyl]amino]butanamide

Structural Information

Molecular Formula
C40H53N5O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CNC(C)(C)C2=CC=CC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)N=CC=C4
InChI
InChI=1S/C40H53N5O5S/c1-28(2)26-45(51(49,50)32-20-21-33-30(24-32)17-14-22-41-33)27-35(46)34(23-29-15-10-8-11-16-29)43-38(48)37(39(3,4)5)44-36(47)25-42-40(6,7)31-18-12-9-13-19-31/h8-22,24,28,34-35,37,42,46H,23,25-27H2,1-7H3,(H,43,48)(H,44,47)/t34-,35+,37+/m0/s1
InChIKey
DNIVYTGRFUMOFB-UQDPWRLZSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(quinolin-6-ylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

715.3768 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.38408 259.9
[M+Na]+ 738.36602 252.5
[M-H]- 714.36952 264.6
[M+NH4]+ 733.41062 254.3
[M+K]+ 754.33996 252.1
[M+H-H2O]+ 698.37406 248.9
[M+HCOO]- 760.37500 264.1
[M+CH3COO]- 774.39065 290.1
[M+Na-2H]- 736.35147 262.5
[M]+ 715.37625 262.2
[M]- 715.37735 262.2
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

patents stripe