CID 3010524

[(3r,5s)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-[5-(tetrazol-1-yl)pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1h-isoquinoline-2-carboxylate

Structural Information

Molecular Formula
C40H58N10O8
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCCN3C=NN=N3)OC(=O)N4CCC5=CC=CC=C5C4
InChI
InChI=1S/C40H58N10O8/c1-6-11-30(35(52)38(55)42-28-15-16-28)43-36(53)31-20-29(58-40(57)48-19-17-26-12-7-8-13-27(26)21-48)22-50(31)39(56)34(25(4)5)45-37(54)33(24(2)3)44-32(51)14-9-10-18-49-23-41-46-47-49/h7-8,12-13,23-25,28-31,33-34H,6,9-11,14-22H2,1-5H3,(H,42,55)(H,43,53)(H,44,51)(H,45,54)/t29-,30?,31+,33+,34+/m1/s1
InChIKey
RMUAIQWGMBKVFG-FLJHIIEUSA-N
Compound name
[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(tetrazol-1-yl)pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

806.4439 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.45118 251.4
[M+Na]+ 829.43312 253.7
[M-H]- 805.43662 248.4
[M+NH4]+ 824.47772 252.2
[M+K]+ 845.40706 245.5
[M+H-H2O]+ 789.44116 225.9
[M+HCOO]- 851.44210 253.1
[M+CH3COO]- 865.45775 302.9
[M+Na-2H]- 827.41857 264.2
[M]+ 806.44335 280.8
[M]- 806.44445 280.8
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.