CID 3011751

3-pyridylmethyl n-[(1s)-1-[[(1s)-1-[[(1s)-1-benzyl-2-oxo-ethyl]carbamoyl]-2,2-dimethyl-propyl]carbamoyl]-4-[[(z)-n'-(p-tolylsulfonyl)carbamimidoyl]amino]butyl]carbamate

Structural Information

Molecular Formula
C35H45N7O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C=O)C(C)(C)C)NC(=O)OCC3=CN=CC=C3)N
InChI
InChI=1S/C35H45N7O7S/c1-24-14-16-28(17-15-24)50(47,48)42-33(36)38-19-9-13-29(40-34(46)49-23-26-12-8-18-37-21-26)31(44)41-30(35(2,3)4)32(45)39-27(22-43)20-25-10-6-5-7-11-25/h5-8,10-12,14-18,21-22,27,29-30H,9,13,19-20,23H2,1-4H3,(H,39,45)(H,40,46)(H,41,44)(H3,36,38,42)/t27-,29-,30+/m0/s1
InChIKey
DVAZTIDWLUJROC-LOAGWBBBSA-N
Compound name
pyridin-3-ylmethyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-3,3-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

707.3101 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.31738 259.3
[M+Na]+ 730.29932 252.0
[M-H]- 706.30282 264.8
[M+NH4]+ 725.34392 252.9
[M+K]+ 746.27326 252.2
[M+H-H2O]+ 690.30736 246.9
[M+HCOO]- 752.30830 270.6
[M+CH3COO]- 766.32395 290.7
[M+Na-2H]- 728.28477 284.5
[M]+ 707.30955 261.1
[M]- 707.31065 261.1
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.