CID 16130109

2-{(2r,3r)-3-[n-(5-{n-[5-(n-{5-[n-(2-amidinoethyl)carbamoyl]-1-methylpyrrol-3-yl}carbamoyl)-1-methylpyrrol-3-yl]carbamoyl}-1-methylpyrrol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-en-2-yl}-n-(5-{n-[5-(n-{5-[n-(2-amidinoethyl)carbamoyl]-1-methylpyrrol-3-yl}carbamoyl)-1-methylpyrrol-3-yl]carbamoyl}-1-methylpyrrol-3-yl)acetamide

Structural Information

Molecular Formula
C52H62N18O8
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC(=O)C[C@H]4[C@@H](C5CC4C=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=CN(C(=C7)C(=O)NC8=CN(C(=C8)C(=O)NCCC(=N)N)C)C)C
InChI
InChI=1S/C52H62N18O8/c1-65-22-30(15-36(65)46(72)57-11-9-42(53)54)60-49(75)39-17-32(24-68(39)4)62-48(74)38-14-29(21-67(38)3)59-44(71)20-35-27-7-8-28(13-27)45(35)52(78)64-34-19-41(70(6)26-34)51(77)63-33-18-40(69(5)25-33)50(76)61-31-16-37(66(2)23-31)47(73)58-12-10-43(55)56/h7-8,14-19,21-28,35,45H,9-13,20H2,1-6H3,(H3,53,54)(H3,55,56)(H,57,72)(H,58,73)(H,59,71)(H,60,75)(H,61,76)(H,62,74)(H,63,77)(H,64,78)/t27?,28?,35-,45-/m1/s1
InChIKey
BQAHCIVHUZOAGL-PDSYLNEDSA-N
Compound name
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[(2R,3R)-3-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]acetyl]amino]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1066.4998 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.5071 323.4
[M+Na]+ 1089.4890 328.9
[M-H]- 1065.4925 327.2
[M+NH4]+ 1084.5336 327.9
[M+K]+ 1105.4630 341.0
[M+H-H2O]+ 1049.4971 302.5
[M+HCOO]- 1111.4980 326.0
[M+CH3COO]- 1125.5137 326.4
[M+Na-2H]- 1087.4745 332.7
[M]+ 1066.4993 364.3
[M]- 1066.5003 364.3
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

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No patent data available for this compound.