CID 507503

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

Structural Information

Molecular Formula
C31H37ClN4O6S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)C2=CC3=CC=CC=C3S2
InChI
InChI=1S/C31H37ClN4O6S2/c1-18(2)15-23(30(41)36-24(17-43)28(39)33-14-13-19-7-3-5-9-21(19)32)35-29(40)22(11-12-27(37)38)34-31(42)26-16-20-8-4-6-10-25(20)44-26/h3-10,16,18,22-24,43H,11-15,17H2,1-2H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,38)/t22-,23-,24-/m0/s1
InChIKey
KTBCPFTVJFINHM-HJOGWXRNSA-N
Compound name
(4S)-4-(1-benzothiophene-2-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)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

660.1843 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.19158 249.8
[M+Na]+ 683.17352 245.6
[M-H]- 659.17702 252.9
[M+NH4]+ 678.21812 250.9
[M+K]+ 699.14746 242.1
[M+H-H2O]+ 643.18156 243.0
[M+HCOO]- 705.18250 250.8
[M+CH3COO]- 719.19815 272.9
[M+Na-2H]- 681.15897 244.8
[M]+ 660.18375 257.1
[M]- 660.18485 257.1
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.