CID 515751

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

Structural Information

Molecular Formula
C38H47N7O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=NC=C(C=C4)N
InChI
InChI=1S/C38H47N7O5/c1-26(2)35(44-37(48)45(3)24-31-17-16-30(39)23-41-31)36(47)42-32(19-27-11-6-4-7-12-27)21-34(46)33(20-28-13-8-5-9-14-28)43-38(49)50-25-29-15-10-18-40-22-29/h4-18,22-23,26,32-35,46H,19-21,24-25,39H2,1-3H3,(H,42,47)(H,43,49)(H,44,48)/t32-,33-,34-,35-/m0/s1
InChIKey
ANSHZDMYHXJHSM-BBACVFHCSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(5-aminopyridin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

681.3639 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.37118 255.4
[M+Na]+ 704.35312 247.0
[M-H]- 680.35662 261.9
[M+NH4]+ 699.39772 247.5
[M+K]+ 720.32706 247.1
[M+H-H2O]+ 664.36116 241.2
[M+HCOO]- 726.36210 268.5
[M+CH3COO]- 740.37775 287.4
[M+Na-2H]- 702.33857 251.6
[M]+ 681.36335 253.5
[M]- 681.36445 253.5
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.