1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate

2.1.2 InChI

InChI=1S/C33H35N3O5/c1-21-6-13-28(22(2)16-21)31(38)40-20-23-7-9-24(10-8-23)29(19-35-32(39)41-33(3,4)5)30(37)36-27-12-11-26-18-34-15-14-25(26)17-27/h6-18,29H,19-20H2,1-5H3,(H,35,39)(H,36,37)

2.1.3 InChI Key

SGFXAHNZJCLVFE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)C(CNC(=O)OC(C)(C)C)C(=O)NC3=CC4=C(C=C3)C=NC=C4)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1253955-19-9

2. 1253955-17-7

3. Schembl112454

4. Sb18337

5. Cs-0017465

6. {4-[(1s)-2-{[(tert-butoxy)carbonyl]amino}-1-[(isoquinolin-6-yl)carbamoyl]ethyl]phenyl}methyl 2,4-dimethylbenzoate

7. 4-(3-(tert-butoxycarbonylamino)-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₃₅N₃O₅
Molecular Weight	553.6 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	553.25767123 g/mol
Monoisotopic Mass	553.25767123 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	881
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1253955-19-9

CAS 1253955-19-9

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