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165315-36-6 | 2-Oxa-4,9,12-triazatridecan-13-oic acid, 6-hydroxy-11-(1-methylethyl)-3,10-dioxo-5,8-bis(phenylmethyl)-1-(5-thiazolyl)-, 1-[[2-(1-methylethyl)-4-thiazolyl]methyl]hydrazide, monohydrochloride, [5S-(5R*,6R*,8R*,11R*)]- (9CI)
CAS No: 165315-36-6 Catalog No: AG001W2W MDL No:
Product Description
Catalog Number:
AG001W2W
Chemical Name:
2-Oxa-4,9,12-triazatridecan-13-oic acid, 6-hydroxy-11-(1-methylethyl)-3,10-dioxo-5,8-bis(phenylmethyl)-1-(5-thiazolyl)-, 1-[[2-(1-methylethyl)-4-thiazolyl]methyl]hydrazide, monohydrochloride, [5S-(5R*,6R*,8R*,11R*)]- (9CI)
CAS Number:
165315-36-6
Molecular Formula:
C13H12ClNO2
Molecular Weight:
249.6929
IUPAC Name:
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[amino-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
InChI:
InChI=1S/C36H47N7O5S2/c1-23(2)32(42-35(46)43(37)19-28-21-49-34(40-28)24(3)4)33(45)39-27(15-25-11-7-5-8-12-25)17-31(44)30(16-26-13-9-6-10-14-26)41-36(47)48-20-29-18-38-22-50-29/h5-14,18,21-24,27,30-32,44H,15-17,19-20,37H2,1-4H3,(H,39,45)(H,41,47)(H,42,46)/t27-,30-,31-,32-/m0/s1
InChI Key:
VPCVPKADSFJGMI-QJANCWQKSA-N
SMILES:
OC(=O)c1ccc[n+](c1)Cc1ccccc1.[Cl-]
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
721.308g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
721.936g/mol
Monoisotopic Mass:
721.308g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
228A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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