CID 467987

1-[4-(thiophen-2-yl)-phenyl]-4(s)-hydroxy-5(s)-2,5-bis[n-(n-methoxycarbonyl-(l)-valyl)amino]-6-phenyl-2-azahexane

Structural Information

Molecular Formula
C35H47N5O7S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CS3)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C35H47N5O7S/c1-22(2)30(37-34(44)46-5)32(42)36-27(19-24-11-8-7-9-12-24)28(41)21-40(39-33(43)31(23(3)4)38-35(45)47-6)20-25-14-16-26(17-15-25)29-13-10-18-48-29/h7-18,22-23,27-28,30-31,41H,19-21H2,1-6H3,(H,36,42)(H,37,44)(H,38,45)(H,39,43)/t27-,28-,30-,31-/m0/s1
InChIKey
NCWNBQQTRWACLE-QMMMHVTISA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

681.31964 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.32692 263.9
[M+Na]+ 704.30886 254.5
[M-H]- 680.31236 270.1
[M+NH4]+ 699.35346 261.4
[M+K]+ 720.28280 257.6
[M+H-H2O]+ 664.31690 253.2
[M+HCOO]- 726.31784 274.0
[M+CH3COO]- 740.33349 285.7
[M+Na-2H]- 702.29431 254.5
[M]+ 681.31909 267.4
[M]- 681.32019 267.4
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