CID 515778

3-pyridylmethyl n-[(1s,3s,4s)-1-benzyl-3-hydroxy-4-[[(2s)-2-[(2-isopropyloxazol-4-yl)methoxycarbonylamino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C38H47N5O7
SMILES
CC(C)C1=NC(=CO1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O
InChI
InChI=1S/C38H47N5O7/c1-25(2)34(43-38(47)50-24-31-23-48-36(40-31)26(3)4)35(45)42-32(19-28-14-9-6-10-15-28)33(44)20-30(18-27-12-7-5-8-13-27)41-37(46)49-22-29-16-11-17-39-21-29/h5-17,21,23,25-26,30,32-34,44H,18-20,22,24H2,1-4H3,(H,41,46)(H,42,45)(H,43,47)/t30-,32-,33-,34-/m0/s1
InChIKey
IGCFPPRQIIEEKJ-DYTOPAQESA-N
Compound name
(2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

685.34753 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.35481 261.1
[M+Na]+ 708.33675 253.3
[M-H]- 684.34025 268.3
[M+NH4]+ 703.38135 253.6
[M+K]+ 724.31069 254.7
[M+H-H2O]+ 668.34479 248.1
[M+HCOO]- 730.34573 271.6
[M+CH3COO]- 744.36138 279.8
[M+Na-2H]- 706.32220 253.6
[M]+ 685.34698 263.6
[M]- 685.34808 263.6
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.