CID 471335

(2s)-n-(3-{(2s)-2-[n-((1s)-1-phenylethyl)carbamoyl]pyrrolidinyl}(1s,2s)-2-hydroxy-3-oxo-1-benzylpropyl)-3-carbamoyl-2-[(phenylmethoxy)carbonylamino]propanamide

Structural Information

Molecular Formula
C35H41N5O7
SMILES
C[C@@H](C1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C35H41N5O7/c1-23(26-16-9-4-10-17-26)37-33(44)29-18-11-19-40(29)34(45)31(42)27(20-24-12-5-2-6-13-24)38-32(43)28(21-30(36)41)39-35(46)47-22-25-14-7-3-8-15-25/h2-10,12-17,23,27-29,31,42H,11,18-22H2,1H3,(H2,36,41)(H,37,44)(H,38,43)(H,39,46)/t23-,27-,28-,29-,31-/m0/s1
InChIKey
ULUCLHFHXAHSCG-IGDNGRDTSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.3006 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.30788 244.7
[M+Na]+ 666.28982 235.9
[M-H]- 642.29332 251.5
[M+NH4]+ 661.33442 240.6
[M+K]+ 682.26376 236.9
[M+H-H2O]+ 626.29786 233.1
[M+HCOO]- 688.29880 256.4
[M+CH3COO]- 702.31445 274.1
[M+Na-2H]- 664.27527 236.4
[M]+ 643.30005 239.9
[M]- 643.30115 239.9
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.