CID 475497

(2s)-n-{3-[(2s)-3-methyl-n-benzyl-2-(2-quinolylcarbonylamino)butanoylamino]-2-hydroxy-3-phenylthiopropyl}-3-methyl-n-benzyl-2-(2-quinolylcarbonylamino)butanamide

Structural Information

Molecular Formula
C53H54N6O5S
SMILES
CC(C)[C@@H](C(=O)N(CC1=CC=CC=C1)CC(C(N(CC2=CC=CC=C2)C(=O)[C@H](C(C)C)NC(=O)C3=NC4=CC=CC=C4C=C3)SC5=CC=CC=C5)O)NC(=O)C6=NC7=CC=CC=C7C=C6
InChI
InChI=1S/C53H54N6O5S/c1-35(2)47(56-49(61)44-30-28-39-22-14-16-26-42(39)54-44)51(63)58(32-37-18-8-5-9-19-37)34-46(60)53(65-41-24-12-7-13-25-41)59(33-38-20-10-6-11-21-38)52(64)48(36(3)4)57-50(62)45-31-29-40-23-15-17-27-43(40)55-45/h5-31,35-36,46-48,53,60H,32-34H2,1-4H3,(H,56,61)(H,57,62)/t46?,47-,48-,53?/m0/s1
InChIKey
KGMCZRGKNQCDSP-WHVBQLGZSA-N
Compound name
N-[(2S)-1-[benzyl-[3-[benzyl-[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-3-phenylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

886.38763 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.39491 275.5
[M+Na]+ 909.37685 264.2
[M-H]- 885.38035 284.2
[M+NH4]+ 904.42145 261.2
[M+K]+ 925.35079 265.0
[M+H-H2O]+ 869.38489 261.4
[M+HCOO]- 931.38583 277.8
[M+CH3COO]- 945.40148 316.7
[M+Na-2H]- 907.36230 275.9
[M]+ 886.38708 277.1
[M]- 886.38818 277.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.