CID 3011107

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

Structural Information

Molecular Formula
C38H55N5O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CCNC(C)(C)C2=CC=CC=C2)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C38H55N5O5S/c1-27(2)25-43(49(47,48)31-20-18-30(39)19-21-31)26-33(44)32(24-28-14-10-8-11-15-28)41-36(46)35(37(3,4)5)42-34(45)22-23-40-38(6,7)29-16-12-9-13-17-29/h8-21,27,32-33,35,40,44H,22-26,39H2,1-7H3,(H,41,46)(H,42,45)/t32-,33+,35+/m0/s1
InChIKey
XXNPSEQLRUKPCW-VUHKNJSWSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylamino)propanoylamino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

693.3924 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.39968 258.9
[M+Na]+ 716.38162 250.9
[M-H]- 692.38512 263.7
[M+NH4]+ 711.42622 254.4
[M+K]+ 732.35556 250.7
[M+H-H2O]+ 676.38966 248.0
[M+HCOO]- 738.39060 265.8
[M+CH3COO]- 752.40625 289.3
[M+Na-2H]- 714.36707 257.6
[M]+ 693.39185 259.6
[M]- 693.39295 259.6
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