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115766-42-2 | L-Histidinamide, N-(4-morpholinylcarbonyl)-L-phenylalanyl-N-[1-(cyclohexylmethyl)-2-hydroxy-2-(1H-imidazol-2-yl)ethyl]-, [R-(R*,S*)]- (9CI)
CAS No: 115766-42-2 Catalog No: AG000GUY MDL No:
Product Description
Catalog Number:
AG000GUY
Chemical Name:
L-Histidinamide, N-(4-morpholinylcarbonyl)-L-phenylalanyl-N-[1-(cyclohexylmethyl)-2-hydroxy-2-(1H-imidazol-2-yl)ethyl]-, [R-(R*,S*)]- (9CI)
CAS Number:
115766-42-2
Molecular Formula:
C32H44N8O5
Molecular Weight:
620.7424
IUPAC Name:
N-[(2S)-1-[[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
InChI:
InChI=1S/C32H44N8O5/c41-28(29-34-11-12-35-29)25(17-22-7-3-1-4-8-22)37-27(19-24-20-33-21-36-24)31(43)39-30(42)26(18-23-9-5-2-6-10-23)38-32(44)40-13-15-45-16-14-40/h2,5-6,9-12,20-22,25-28,37,41H,1,3-4,7-8,13-19H2,(H,33,36)(H,34,35)(H,38,44)(H,39,42,43)/t25-,26-,27-,28+/m0/s1
InChI Key:
JAPDNMREULWAIY-LAJGZZDBSA-N
SMILES:
O=C([C@H](Cc1cnc[nH]1)N[C@H]([C@H](c1ncc[nH]1)O)CC1CCCCC1)NC(=O)[C@@H](NC(=O)N1CCOCC1)Cc1ccccc1
Properties
Complexity:
941
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
620.343g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
620.755g/mol
Monoisotopic Mass:
620.343g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
177A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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