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1253952-02-1 | Benzoic acid, 2,4-dimethyl-, [4-[(1S)-1-(aminomethyl)-2-(6-isoquinolinylamino)-2-oxoethyl]phenyl]methyl ester, hydrochloride (1:2)
CAS No: 1253952-02-1 Catalog No: AG000NM1 MDL No:
Product Description
Catalog Number:
AG000NM1
Chemical Name:
Benzoic acid, 2,4-dimethyl-, [4-[(1S)-1-(aminomethyl)-2-(6-isoquinolinylamino)-2-oxoethyl]phenyl]methyl ester, hydrochloride (1:2)
CAS Number:
1253952-02-1
Molecular Formula:
C28H29Cl2N3O3
Molecular Weight:
526.4542
IUPAC Name:
[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;dihydrochloride
InChI:
InChI=1S/C28H27N3O3.2ClH/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24;;/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32);2*1H/t26-;;/m1../s1
InChI Key:
LDKTYVXXYUJVJM-FBHGDYMESA-N
SMILES:
NC[C@@H](C(=O)Nc1ccc2c(c1)ccnc2)c1ccc(cc1)COC(=O)c1ccc(cc1C)C.Cl.Cl
UNII:
SE030PF6VE
Properties
Complexity:
678
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
525.159g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
526.458g/mol
Monoisotopic Mass:
525.159g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
94.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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