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439111-49-6 | 4-(4-tert-butylbenzoyl)-N-[3-(1H-imidazol-1-yl)propyl]-1H-pyrrole-2-carboxamide
CAS No: 439111-49-6 Catalog No: AG00IQO3 MDL No:MFCD03012451
Product Description
Catalog Number:
AG00IQO3
Chemical Name:
4-(4-tert-butylbenzoyl)-N-[3-(1H-imidazol-1-yl)propyl]-1H-pyrrole-2-carboxamide
CAS Number:
439111-49-6
Molecular Formula:
C22H26N4O2
Molecular Weight:
378.4674
MDL Number:
MFCD03012451
IUPAC Name:
4-(4-tert-butylbenzoyl)-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide
InChI:
InChI=1S/C22H26N4O2/c1-22(2,3)18-7-5-16(6-8-18)20(27)17-13-19(25-14-17)21(28)24-9-4-11-26-12-10-23-15-26/h5-8,10,12-15,25H,4,9,11H2,1-3H3,(H,24,28)
InChI Key:
DQOXDNAAMXCTPB-UHFFFAOYSA-N
SMILES:
O=C(c1[nH]cc(c1)C(=O)c1ccc(cc1)C(C)(C)C)NCCCn1cncc1
Properties
Complexity:
537
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.206g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
378.476g/mol
Monoisotopic Mass:
378.206g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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