CID 16727498

{(s)-2-[((s)-1-cyclohexyl-1-{(s)-2,2-dimethyl-1-[1-(3-{1-[1-((s)-1-phenyl-ethylcarbamoyl)-methanoyl]-butylcarbamoyl}-2-aza-bicyclo[2.2.1]hept-2-yl)-methanoyl]-propylcarbamoyl}-methyl)-carbamoyl]-2-methoxycarbonylamino-ethyl}-carbamic acid methyl ester

Structural Information

Molecular Formula
C42H63N7O10
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CNC(=O)OC)NC(=O)OC
InChI
InChI=1S/C42H63N7O10/c1-8-15-29(33(50)38(54)44-24(2)25-16-11-9-12-17-25)45-37(53)32-27-20-21-28(22-27)49(32)39(55)34(42(3,4)5)48-36(52)31(26-18-13-10-14-19-26)47-35(51)30(46-41(57)59-7)23-43-40(56)58-6/h9,11-12,16-17,24,26-32,34H,8,10,13-15,18-23H2,1-7H3,(H,43,56)(H,44,54)(H,45,53)(H,46,57)(H,47,51)(H,48,52)/t24-,27-,28+,29?,30-,31-,32-,34+/m0/s1
InChIKey
HKGFLQZVORGXDG-QERGWQDASA-N
Compound name
methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1R,3S,4S)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

825.4636 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.47088 273.7
[M+Na]+ 848.45282 272.4
[M-H]- 824.45632 278.0
[M+NH4]+ 843.49742 276.2
[M+K]+ 864.42676 273.1
[M+H-H2O]+ 808.46086 250.7
[M+HCOO]- 870.46180 276.6
[M+CH3COO]- 884.47745 314.7
[M+Na-2H]- 846.43827 301.7
[M]+ 825.46305 308.2
[M]- 825.46415 308.2
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

patents stripe