CID 471205

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-[(4-chloro-8-isopropyl-quinoline-2-carbonyl)amino]butanediamide

Structural Information

Molecular Formula
C38H44ClN5O5
SMILES
CC(C)C1=CC=CC2=C1N=C(C=C2Cl)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CC4=CC=CC=C4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C38H44ClN5O5/c1-22(2)25-16-11-17-27-28(39)20-30(41-34(25)27)36(48)43-31(21-33(40)46)37(49)42-29(18-23-12-7-6-8-13-23)32(45)19-24-14-9-10-15-26(24)35(47)44-38(3,4)5/h6-17,20,22,29,31-32,45H,18-19,21H2,1-5H3,(H2,40,46)(H,42,49)(H,43,48)(H,44,47)/t29-,31-,32+/m0/s1
InChIKey
DBQUSVPAUNZTPR-RUHGTMQNSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4-chloro-8-propan-2-ylquinoline-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.3031 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.31038 260.2
[M+Na]+ 708.29232 256.8
[M-H]- 684.29582 265.6
[M+NH4]+ 703.33692 256.4
[M+K]+ 724.26626 254.8
[M+H-H2O]+ 668.30036 250.1
[M+HCOO]- 730.30130 266.0
[M+CH3COO]- 744.31695 286.8
[M+Na-2H]- 706.27777 254.7
[M]+ 685.30255 262.1
[M]- 685.30365 262.1
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.