CID 5742881

(3s)-n-[(2r)-2-amino-1-[2-oxo-2-[[(1s)-1-phenylethyl]amino]acetyl]butyl]-2-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-[5-(1h-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C38H58N10O6
SMILES
CC[C@H](C(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCCC4=NNN=N4)N
InChI
InChI=1S/C38H58N10O6/c1-7-27(39)32(34(50)37(53)40-23(6)24-14-9-8-10-15-24)43-36(52)33-26-17-13-16-25(26)20-48(33)38(54)31(22(4)5)42-35(51)30(21(2)3)41-29(49)19-12-11-18-28-44-46-47-45-28/h8-10,14-15,21-23,25-27,30-33H,7,11-13,16-20,39H2,1-6H3,(H,40,53)(H,41,49)(H,42,51)(H,43,52)(H,44,45,46,47)/t23-,25?,26?,27+,30-,31-,32?,33-/m0/s1
InChIKey
PAEGPFOGZOBMMS-JZEIYGMCSA-N
Compound name
(3S)-N-[(4R)-4-amino-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

750.4541 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.46138 262.0
[M+Na]+ 773.44332 262.7
[M-H]- 749.44682 261.2
[M+NH4]+ 768.48792 263.6
[M+K]+ 789.41726 261.7
[M+H-H2O]+ 733.45136 238.0
[M+HCOO]- 795.45230 264.1
[M+CH3COO]- 809.46795 298.2
[M+Na-2H]- 771.42877 275.2
[M]+ 750.45355 298.5
[M]- 750.45465 298.5
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.