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162739-22-2 | 12-Oxa-2,3,7,10-tetraazatridecanoic acid, 5-hydroxy-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-13-(2-pyridinyl)-, 3-pyridinylmethyl ester, [5S-(5R*,6R*,9R*)]- (9CI)
CAS No: 162739-22-2 Catalog No: AG001TDP MDL No:
Product Description
Catalog Number:
AG001TDP
Chemical Name:
12-Oxa-2,3,7,10-tetraazatridecanoic acid, 5-hydroxy-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-13-(2-pyridinyl)-, 3-pyridinylmethyl ester, [5S-(5R*,6R*,9R*)]- (9CI)
CAS Number:
162739-22-2
IUPAC Name:
pyridin-3-ylmethyl N-[benzyl-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]amino]carbamate
InChI:
InChI=1S/C36H42N6O6/c1-26(2)33(40-35(45)48-25-30-17-9-10-19-38-30)34(44)39-31(20-27-12-5-3-6-13-27)32(43)23-42(22-28-14-7-4-8-15-28)41-36(46)47-24-29-16-11-18-37-21-29/h3-19,21,26,31-33,43H,20,22-25H2,1-2H3,(H,39,44)(H,40,45)(H,41,46)/t31-,32-,33-/m0/s1
InChI Key:
UNVOYHRQLZAXAF-ZDCRTTOTSA-N
Properties
Complexity:
959
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
654.317g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
654.768g/mol
Monoisotopic Mass:
654.317g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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