CID 3010527

(3s)-n-[1-[2-(cyclopropylamino)-2-oxo-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
C33H53N9O6
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCCC4=NNN=N4
InChI
InChI=1S/C33H53N9O6/c1-6-10-23(29(44)32(47)34-21-15-16-21)35-31(46)28-22-12-9-11-20(22)17-42(28)33(48)27(19(4)5)37-30(45)26(18(2)3)36-25(43)14-8-7-13-24-38-40-41-39-24/h18-23,26-28H,6-17H2,1-5H3,(H,34,47)(H,35,46)(H,36,43)(H,37,45)(H,38,39,40,41)/t20?,22?,23?,26-,27-,28-/m0/s1
InChIKey
JDKPACVVYSUOMU-DVPLEZNSSA-N
Compound name
(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-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

671.41187 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.41915 234.1
[M+Na]+ 694.40109 236.9
[M-H]- 670.40459 231.8
[M+NH4]+ 689.44569 235.4
[M+K]+ 710.37503 234.8
[M+H-H2O]+ 654.40913 210.5
[M+HCOO]- 716.41007 236.7
[M+CH3COO]- 730.42572 280.0
[M+Na-2H]- 692.38654 244.9
[M]+ 671.41132 260.2
[M]- 671.41242 260.2
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.