CAS 361442-01-5

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Also known as: 361442-01-5, Tert-butyl n-[(1s)-2-[(1s,3s,5s)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate, Schembl2434106, Dtxsid00717848, (1s,3s,5s)-2-[(2s)-2-(1,1-dimethylethoxycarbonyl)amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-1-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carbonylamine, 3-(aminocarbonyl)-(alphas)-alpha-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-beta-oxo-(1s,3s,5 s)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic acid, 1,1-dimethylethyl ester

Molecular Formula

C₂₃H₃₅N₃O₅

Molecular Weight

433.5 g/mol

InChI Key

QIAUZMKUAYNKKY-GVRCGUHSSA-N

1 2D Structure

CAS 361442-01-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

2.1.2 InChI

InChI=1S/C23H35N3O5/c1-21(2,3)31-20(29)25-17(19(28)26-15-5-14(15)6-16(26)18(24)27)22-7-12-4-13(8-22)10-23(30,9-12)11-22/h12-17,30H,4-11H2,1-3H3,(H2,24,27)(H,25,29)/t12?,13?,14-,15-,16-,17+,22?,23?/m0/s1

2.1.3 InChI Key

QIAUZMKUAYNKKY-GVRCGUHSSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC(C(=O)N1C2CC2CC1C(=O)N)C34CC5CC(C3)CC(C5)(C4)O

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C(=O)N)C34CC5CC(C3)CC(C5)(C4)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 361442-01-5

2. Tert-butyl N-[(1s)-2-[(1s,3s,5s)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

3. Schembl2434106

4. Dtxsid00717848

5. (1s,3s,5s)-2-[(2s)-2-(1,1-dimethylethoxycarbonyl)amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-1-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carbonylamine

6. 3-(aminocarbonyl)-(alphas)-alpha-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-beta-oxo-(1s,3s,5 S)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic Acid, 1,1-dimethylethyl Ester

7. 3-(aminocarbonyl)-(alphas)-alpha-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-beta-oxo-(1s,3s,5s)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic Acid, 1,1-dimethylethyl Ester

8. Tert-butyl [(1s)-2-((1s,3s,5s)-3-carbamoyl-2-azabicyclo[3.1.0]hex-2-yl)-1-(3-hydroxytricyclo[3.3.1.1(3,7)]dec-1-yl)-2-oxoethyl]carbamate

9. Tert-butyl [(1s)-2-[(1s,3s,5s)-3-carbamoyl-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxyadamantan-1-yl)-2-oxoethyl]carbamate

10. Tert-butyl [(1s)-2-[(1s,3s,5s)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl)-2-oxoethyl]carbamate

11. Tert-butyl((1s)-2-((1s,3s,5s)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl)-1-(3-hydroxyadamantan-1-yl)-2-oxoethyl)carbamate

2.3 Create Date

2012-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₅N₃O₅
Molecular Weight	433.5 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	433.25767123 g/mol
Monoisotopic Mass	433.25767123 g/mol
Topological Polar Surface Area	122 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	807
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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