CID 500561

(2r)-2-(benzyloxycarbonylamino)-3-[[(1r)-1-[[(1s)-2-[[(1s)-1-[[(1s)-1-(1-boronopropylcarbamoyl)-3-methyl-butyl]carbamoyl]-2,2-dimethyl-propyl]amino]-1-(o-tolylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-3-oxo-propanoic acid

Structural Information

Molecular Formula
C41H61BN6O11
SMILES
B(C(CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CC=CC=C1C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(=O)O)NC(=O)OCC2=CC=CC=C2)(O)O
InChI
InChI=1S/C41H61BN6O11/c1-10-30(42(57)58)45-34(49)28(20-23(2)3)44-38(53)33(41(7,8)9)48-35(50)29(21-27-19-15-14-16-25(27)6)43-36(51)31(24(4)5)46-37(52)32(39(54)55)47-40(56)59-22-26-17-12-11-13-18-26/h11-19,23-24,28-33,57-58H,10,20-22H2,1-9H3,(H,43,51)(H,44,53)(H,45,49)(H,46,52)(H,47,56)(H,48,50)(H,54,55)/t28-,29-,30?,31+,32+,33+/m0/s1
InChIKey
PLLIJJYJLIWMHC-JDZBVQLFSA-N
Compound name
(2R)-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(1-boronopropylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

824.44916 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.45644 275.2
[M+Na]+ 847.43838 274.5
[M-H]- 823.44188 282.8
[M+NH4]+ 842.48298 278.7
[M+K]+ 863.41232 266.8
[M+H-H2O]+ 807.44642 252.0
[M+HCOO]- 869.44736 279.2
[M+CH3COO]- 883.46301 313.5
[M+Na-2H]- 845.42383 314.6
[M]+ 824.44861 318.0
[M]- 824.44971 318.0
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.