CID 507504

(4s)-4-(benzothiophene-2-carbonylamino)-5-[[(1s)-1-[[(1r)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C32H40N4O7S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)OC)NC(=O)[C@H](CCC(=O)O)NC(=O)C2=CC3=CC=CC=C3S2
InChI
InChI=1S/C32H40N4O7S2/c1-19(2)16-24(31(41)36-25(18-44)29(39)33-15-14-20-8-10-22(43-3)11-9-20)35-30(40)23(12-13-28(37)38)34-32(42)27-17-21-6-4-5-7-26(21)45-27/h4-11,17,19,23-25,44H,12-16,18H2,1-3H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,38)/t23-,24-,25-/m0/s1
InChIKey
LCLUTHGXSSVDCS-SDHOMARFSA-N
Compound name
(4S)-4-(1-benzothiophene-2-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.2338 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.24108 253.0
[M+Na]+ 679.22302 247.0
[M-H]- 655.22652 255.1
[M+NH4]+ 674.26762 252.8
[M+K]+ 695.19696 245.5
[M+H-H2O]+ 639.23106 244.1
[M+HCOO]- 701.23200 257.5
[M+CH3COO]- 715.24765 274.8
[M+Na-2H]- 677.20847 248.0
[M]+ 656.23325 259.0
[M]- 656.23435 259.0
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

No patent data available for this compound.