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666746-74-3 | L-Histidinamide, L-phenylalanyl-N-(di-1H-imidazol-2-ylmethyl)-
CAS No: 666746-74-3 Catalog No: AG00H7ML MDL No:
Product Description
Catalog Number:
AG00H7ML
Chemical Name:
L-Histidinamide, L-phenylalanyl-N-(di-1H-imidazol-2-ylmethyl)-
CAS Number:
666746-74-3
Molecular Formula:
C22H25N9O2
Molecular Weight:
447.4930
IUPAC Name:
(2S)-2-amino-N-[(2S)-1-[bis(1H-imidazol-2-yl)methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
InChI:
InChI=1S/C22H25N9O2/c23-16(10-14-4-2-1-3-5-14)21(32)30-17(11-15-12-24-13-29-15)22(33)31-18(19-25-6-7-26-19)20-27-8-9-28-20/h1-9,12-13,16-18H,10-11,23H2,(H,24,29)(H,25,26)(H,27,28)(H,30,32)(H,31,33)/t16-,17-/m0/s1
InChI Key:
LJPDVMKVSNXFFZ-IRXDYDNUSA-N
SMILES:
O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)N)NC(c1ncc[nH]1)c1ncc[nH]1
Properties
Complexity:
629
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
447.213g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
447.503g/mol
Monoisotopic Mass:
447.213g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
170A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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