CID 507652

2-[3-[2-[[(2s)-4,4-difluoro-2-[[(2s,4s)-1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]anilino]butanoic acid

Structural Information

Molecular Formula
C37H51F2N5O7
SMILES
CCC(C(=O)O)NC1=CC=CC(=C1)CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)OCC(C)C)C3=CC=CC=C3
InChI
InChI=1S/C37H51F2N5O7/c1-6-28(36(48)49)41-27-14-10-11-24(17-27)15-16-40-33(45)29(19-31(38)39)42-34(46)30-18-26(25-12-8-7-9-13-25)20-44(30)35(47)32(23(4)5)43-37(50)51-21-22(2)3/h7-14,17,22-23,26,28-32,41H,6,15-16,18-21H2,1-5H3,(H,40,45)(H,42,46)(H,43,50)(H,48,49)/t26-,28?,29+,30+,32+/m1/s1
InChIKey
VEPLMMOZBSGQPD-DMLDNTGCSA-N
Compound name
2-[3-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]anilino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

715.3757 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.38298 267.9
[M+Na]+ 738.36492 259.2
[M-H]- 714.36842 269.5
[M+NH4]+ 733.40952 259.4
[M+K]+ 754.33886 260.8
[M+H-H2O]+ 698.37296 256.1
[M+HCOO]- 760.37390 237.7
[M+CH3COO]- 774.38955 292.3
[M+Na-2H]- 736.35037 294.2
[M]+ 715.37515 265.0
[M]- 715.37625 265.0
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.