CID 45268496

Chembl557954

Structural Information

Molecular Formula
C41H61N7O6
SMILES
C[C@H](C1=CC=CC=C1)NC(=O)N(CC2CC2)NC(=O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN3C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN5C(=O)C6CCC(C6)C5=O)C(C)(C)C
InChI
InChI=1S/C41H61N7O6/c1-23(25-13-11-10-12-14-25)42-38(54)48(20-24-15-16-24)45-33(49)31-30-28(41(30,8)9)21-46(31)36(52)32(40(5,6)7)44-37(53)43-29(39(2,3)4)22-47-34(50)26-17-18-27(19-26)35(47)51/h10-14,23-24,26-32H,15-22H2,1-9H3,(H,42,54)(H,45,49)(H2,43,44,53)/t23-,26?,27?,28+,29-,30+,31+,32-/m1/s1
InChIKey
CFGQHOYXHMEVGV-YWALTVCDSA-N
Compound name
1-(cyclopropylmethyl)-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

747.4683 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.47558 242.4
[M+Na]+ 770.45752 250.4
[M-H]- 746.46102 244.5
[M+NH4]+ 765.50212 246.3
[M+K]+ 786.43146 244.3
[M+H-H2O]+ 730.46556 221.4
[M+HCOO]- 792.46650 247.6
[M+CH3COO]- 806.48215 296.0
[M+Na-2H]- 768.44297 264.2
[M]+ 747.46775 267.8
[M]- 747.46885 267.8
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.