CID 5742961

(2s)-n-[(1s,2r)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-3,3-dimethyl-2-[[(2r)-2-[(1-methyl-1-phenyl-ethyl)amino]propanoyl]amino]butanamide

Structural Information

Molecular Formula
C38H55N5O5S
SMILES
C[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)N)O)C(C)(C)C)NC(C)(C)C3=CC=CC=C3
InChI
InChI=1S/C38H55N5O5S/c1-26(2)24-43(49(47,48)31-21-19-30(39)20-22-31)25-33(44)32(23-28-15-11-9-12-16-28)40-36(46)34(37(4,5)6)41-35(45)27(3)42-38(7,8)29-17-13-10-14-18-29/h9-22,26-27,32-34,42,44H,23-25,39H2,1-8H3,(H,40,46)(H,41,45)/t27-,32+,33-,34-/m1/s1
InChIKey
MZEMNIBXCFONNA-BLZQUXSZSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[(2R)-2-(2-phenylpropan-2-ylamino)propanoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

693.3924 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.39968 257.5
[M+Na]+ 716.38162 249.1
[M-H]- 692.38512 262.3
[M+NH4]+ 711.42622 252.9
[M+K]+ 732.35556 249.9
[M+H-H2O]+ 676.38966 247.0
[M+HCOO]- 738.39060 263.4
[M+CH3COO]- 752.40625 290.1
[M+Na-2H]- 714.36707 255.4
[M]+ 693.39185 257.8
[M]- 693.39295 257.8
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