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162739-26-6 | 2,3,7,10,12-Pentaazatridecanoic acid, 5-hydroxy-12-methyl-9-(1-methylethyl)-13-[2-(1-methylethyl)-4-oxazolyl]-8,11-dioxo-3,6-bis(phenylmethyl)-, 1,1-dimethylethyl ester, [5S-(5R*,6R*,9R*)]- (9CI)
CAS No: 162739-26-6 Catalog No: AG001TDN MDL No:
Product Description
Catalog Number:
AG001TDN
Chemical Name:
2,3,7,10,12-Pentaazatridecanoic acid, 5-hydroxy-12-methyl-9-(1-methylethyl)-13-[2-(1-methylethyl)-4-oxazolyl]-8,11-dioxo-3,6-bis(phenylmethyl)-, 1,1-dimethylethyl ester, [5S-(5R*,6R*,9R*)]- (9CI)
CAS Number:
162739-26-6
Molecular Formula:
C15H12O3
Molecular Weight:
240.2540
IUPAC Name:
tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-4-phenylbutyl]amino]carbamate
InChI:
InChI=1S/C36H52N6O6/c1-24(2)31(39-34(45)41(8)21-28-23-47-33(37-28)25(3)4)32(44)38-29(19-26-15-11-9-12-16-26)30(43)22-42(20-27-17-13-10-14-18-27)40-35(46)48-36(5,6)7/h9-18,23-25,29-31,43H,19-22H2,1-8H3,(H,38,44)(H,39,45)(H,40,46)/t29-,30-,31-/m0/s1
InChI Key:
CPHYYBIFGVJFHB-CHQNGUEUSA-N
SMILES:
Oc1cccc(c1)[C@@H]1CC(=O)c2c(O1)cccc2
Properties
Complexity:
994
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
664.395g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
664.848g/mol
Monoisotopic Mass:
664.395g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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