CID 461992

1-cyclohexyl-2-[[n-(ethoxycarbonyl)-l-valinyl]amino]-4(s)-hydroxy-5(s)-[[n-(quinolin-2-ylcarbonyl)-l-asparaginyl]amino]-6-phenyl-2-azahexane

Structural Information

Molecular Formula
C39H53N7O7
SMILES
CCOC(=O)N[C@@H](C(C)C)C(=O)NN(CC1CCCCC1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C39H53N7O7/c1-4-53-39(52)44-35(25(2)3)38(51)45-46(23-27-15-9-6-10-16-27)24-33(47)31(21-26-13-7-5-8-14-26)42-37(50)32(22-34(40)48)43-36(49)30-20-19-28-17-11-12-18-29(28)41-30/h5,7-8,11-14,17-20,25,27,31-33,35,47H,4,6,9-10,15-16,21-24H2,1-3H3,(H2,40,48)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t31-,32-,33-,35-/m0/s1
InChIKey
HFUNMZASCGNINT-TUCRWICHSA-N
Compound name
ethyl N-[(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

731.40063 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.407906 265.0
[M+Na]+ 754.389848 266.4
[M-H]- 730.393354 266.7
[M+NH4]+ 749.434453 267.8
[M+K]+ 770.363788 260.2
[M+H-H2O]+ 714.397890 241.8
[M+HCOO]- 776.398831 268.6
[M+CH3COO]- 790.414481 301.2
[M+Na-2H]- 752.375296 297.6
[M]+ 731.40008142 306.5
[M]- 731.40117858 306.5
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.