CID 172638974

2-cyano-d-phenylalanyl-n-[(2s)-4-({3-[(5-amino-4h-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-d-phenylalaninamide

Structural Information

Molecular Formula
C34H35Cl2FN10O3
SMILES
C1=CC=C(C(=C1)CC(=N)C(=O)N[C@H](CC2=C(C=C(C=C2)Cl)Cl)C(=O)N[C@@H](CC3=CC=C(C=C3)F)CC(=O)NCCCNC4=NNC(=N4)N)C#N
InChI
InChI=1S/C34H35Cl2FN10O3/c35-24-9-8-22(27(36)17-24)16-29(44-31(49)28(39)15-21-4-1-2-5-23(21)19-38)32(50)43-26(14-20-6-10-25(37)11-7-20)18-30(48)41-12-3-13-42-34-45-33(40)46-47-34/h1-2,4-11,17,26,29,39H,3,12-16,18H2,(H,41,48)(H,43,50)(H,44,49)(H4,40,42,45,46,47)/t26-,29+/m0/s1
InChIKey
OTVUEIJEKXKATM-LITSAYRRSA-N
Compound name
(3S)-N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-[[(2R)-2-[[3-(2-cyanophenyl)-2-iminopropanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-(4-fluorophenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.22546 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.23274 264.5
[M+Na]+ 743.21468 264.4
[M-H]- 719.21818 265.8
[M+NH4]+ 738.25928 257.7
[M+K]+ 759.18862 257.6
[M+H-H2O]+ 703.22272 245.5
[M+HCOO]- 765.22366 267.8
[M+CH3COO]- 779.23931 290.4
[M+Na-2H]- 741.20013 273.0
[M]+ 720.22491 258.4
[M]- 720.22601 258.4
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.