CID 484218

(2s)-2-[[methyl(2-pyridylmethyl)carbamoyl]amino]-n-[(1r)-1-[(2r,3s)-3-[(1r)-1-[[(2s)-2-[[methyl(2-pyridylmethyl)carbamoyl]amino]butanoyl]amino]-2-(2-naphthylsulfanyl)ethyl]oxiran-2-yl]-2-(2-naphthylsulfanyl)ethyl]butanamide

Structural Information

Molecular Formula
C50H56N8O5S2
SMILES
CC[C@@H](C(=O)N[C@@H](CSC1=CC2=CC=CC=C2C=C1)[C@H]3[C@H](O3)[C@H](CSC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CC)NC(=O)N(C)CC6=CC=CC=N6)NC(=O)N(C)CC7=CC=CC=N7
InChI
InChI=1S/C50H56N8O5S2/c1-5-41(55-49(61)57(3)29-37-19-11-13-25-51-37)47(59)53-43(31-64-39-23-21-33-15-7-9-17-35(33)27-39)45-46(63-45)44(32-65-40-24-22-34-16-8-10-18-36(34)28-40)54-48(60)42(6-2)56-50(62)58(4)30-38-20-12-14-26-52-38/h7-28,41-46H,5-6,29-32H2,1-4H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62)/t41-,42-,43-,44-,45-,46+/m0/s1
InChIKey
DNPDIWRRSMVAQN-KFKBEBLLSA-N
Compound name
(2S)-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-N-[(1R)-1-[(2S,3R)-3-[(1R)-1-[[(2S)-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-naphthalen-2-ylsulfanylethyl]oxiran-2-yl]-2-naphthalen-2-ylsulfanylethyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

912.38153 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.38881 280.2
[M+Na]+ 935.37075 291.7
[M-H]- 911.37425 285.5
[M+NH4]+ 930.41535 287.5
[M+K]+ 951.34469 279.0
[M+H-H2O]+ 895.37879 259.8
[M+HCOO]- 957.37973 287.8
[M+CH3COO]- 971.39538 290.0
[M+Na-2H]- 933.35620 311.1
[M]+ 912.38098 339.2
[M]- 912.38208 339.2
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.