CID 5278202

1-[[(4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carbonyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C31H41N5O7S
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(CC2)C(=O)O)OC3=NC4=CC=CC=C4S3)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C31H41N5O7S/c1-17(2)24(34-27(39)25(32-18(3)37)19-9-5-4-6-10-19)28(40)36-16-20(43-30-33-21-11-7-8-12-23(21)44-30)15-22(36)26(38)35-31(13-14-31)29(41)42/h7-8,11-12,17,19-20,22,24-25H,4-6,9-10,13-16H2,1-3H3,(H,32,37)(H,34,39)(H,35,38)(H,41,42)/t20-,22?,24+,25+/m1/s1
InChIKey
VGFUEHZCKJFSRZ-RFQYFWPRSA-N
Compound name
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.27264 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.27992 224.5
[M+Na]+ 650.26186 221.2
[M-H]- 626.26536 231.8
[M+NH4]+ 645.30646 222.9
[M+K]+ 666.23580 220.1
[M+H-H2O]+ 610.26990 220.9
[M+HCOO]- 672.27084 229.3
[M+CH3COO]- 686.28649 265.8
[M+Na-2H]- 648.24731 218.8
[M]+ 627.27209 227.1
[M]- 627.27319 227.1
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.