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Home > Pyridines > 162739-27-7
162739-27-7 | 2,4,7,8,12-Pentaazatridecan-13-oic acid, 1-(6-ethyl-2-pyridinyl)-10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, phenylmethyl ester, [5S-(5R*,10R*,11R*)]- (9CI)
CAS No: 162739-27-7 Catalog No: AG001TDM MDL No:
Product Description
Catalog Number:
AG001TDM
Chemical Name:
2,4,7,8,12-Pentaazatridecan-13-oic acid, 1-(6-ethyl-2-pyridinyl)-10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, phenylmethyl ester, [5S-(5R*,10R*,11R*)]- (9CI)
CAS Number:
162739-27-7
Molecular Formula:
C15H12O3
Molecular Weight:
240.2540
IUPAC Name:
benzyl N-[(2S,3S)-4-[benzyl-[[(2S)-2-[[(6-ethylpyridin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
InChI:
InChI=1S/C40H50N6O5/c1-5-33-22-15-23-34(41-33)26-45(4)39(49)43-37(29(2)3)38(48)44-46(25-31-18-11-7-12-19-31)27-36(47)35(24-30-16-9-6-10-17-30)42-40(50)51-28-32-20-13-8-14-21-32/h6-23,29,35-37,47H,5,24-28H2,1-4H3,(H,42,50)(H,43,49)(H,44,48)/t35-,36-,37-/m0/s1
InChI Key:
INNFPTNOCXSLDJ-FSEITFBQSA-N
SMILES:
Oc1cccc(c1)[C@H]1CC(=O)c2c(O1)cccc2
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
694.384g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
694.877g/mol
Monoisotopic Mass:
694.384g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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