CID 10509248

(2r,3r,4s)-4-{[(2s)-3,3-dimethyl-2-({[(1-methyl-1h-tetrazol-5-yl)sulfanyl]acetyl}amino)butanoyl]amino}-3-hydroxy-n-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-2-[(4-methoxybenzyl)amino]-5-phenylpentanamide

Structural Information

Molecular Formula
C38H48N8O6S
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)OC)O)NC(=O)CSC5=NN=NN5C
InChI
InChI=1S/C38H48N8O6S/c1-38(2,3)34(41-30(48)22-53-37-43-44-45-46(37)4)36(51)40-28(19-23-11-7-6-8-12-23)33(49)32(39-21-24-15-17-26(52-5)18-16-24)35(50)42-31-27-14-10-9-13-25(27)20-29(31)47/h6-18,28-29,31-34,39,47,49H,19-22H2,1-5H3,(H,40,51)(H,41,48)(H,42,50)/t28-,29+,31-,32+,33+,34+/m0/s1
InChIKey
DPEQGEUWZSHKHU-UXTFQPEXSA-N
Compound name
(2S)-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

744.34174 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.34902 258.0
[M+Na]+ 767.33096 266.2
[M-H]- 743.33446 257.4
[M+NH4]+ 762.37556 261.9
[M+K]+ 783.30490 258.9
[M+H-H2O]+ 727.33900 235.9
[M+HCOO]- 789.33994 262.7
[M+CH3COO]- 803.35559 289.5
[M+Na-2H]- 765.31641 271.5
[M]+ 744.34119 297.1
[M]- 744.34229 297.1
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.