CID 5743051

(3s)-2-[(2s)-2-[[(2s)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-n-[1-[2-[[(1s)-1-methylpentyl]amino]-2-oxo-acetyl]butyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C39H61N7O6
SMILES
CCCC[C@H](C)NC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C39H61N7O6/c1-7-9-15-24(3)42-37(51)32(47)28(14-8-2)43-36(50)31-27-19-13-18-26(27)23-46(31)38(52)33(39(4,5)6)45-35(49)30(25-16-11-10-12-17-25)44-34(48)29-22-40-20-21-41-29/h20-22,24-28,30-31,33H,7-19,23H2,1-6H3,(H,42,51)(H,43,50)(H,44,48)(H,45,49)/t24-,26?,27?,28?,30-,31-,33+/m0/s1
InChIKey
RDUBBLJEQHAQMC-FEVWUGBKSA-N
Compound name
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[[(2S)-hexan-2-yl]amino]-1,2-dioxohexan-3-yl]-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

723.4683 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.47558 262.1
[M+Na]+ 746.45752 249.8
[M-H]- 722.46102 265.1
[M+NH4]+ 741.50212 257.0
[M+K]+ 762.43146 252.0
[M+H-H2O]+ 706.46556 253.6
[M+HCOO]- 768.46650 263.8
[M+CH3COO]- 782.48215 293.5
[M+Na-2H]- 744.44297 277.1
[M]+ 723.46775 289.0
[M]- 723.46885 289.0
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.