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Also known as: 141109-12-8, (r)-tetrahydropapaverine n-acetyl-l-leucinate, R-tetrahydropapaverine-n-acety-l-leucinate, L-leucine, n-acetyl-, compd. with (1r)-1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline (1:1), (r)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline acetyl-l-leucinate, (2s)-2-acetamido-4-methylpentanoic acid;(1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Molecular Formula
C28H40N2O7
Molecular Weight
516.6  g/mol
InChI Key
LMGYIXCUQYTPKM-NDOMUHJGSA-N

CAS 141109-12-8
1 2D Structure

CAS 141109-12-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-acetamido-4-methylpentanoic acid;(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
2.1.2 InChI
InChI=1S/C20H25NO4.C8H15NO3/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-5(2)4-7(8(11)12)9-6(3)10/h5-6,10-12,16,21H,7-9H2,1-4H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t16-;7-/m10/s1
2.1.3 InChI Key
LMGYIXCUQYTPKM-NDOMUHJGSA-N
2.1.4 Canonical SMILES
CC(C)CC(C(=O)O)NC(=O)C.COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)OC)OC
2.1.5 Isomeric SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)C.COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)OC)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 141109-12-8

2. (r)-tetrahydropapaverine N-acetyl-l-leucinate

3. R-tetrahydropapaverine-n-acety-l-leucinate

4. L-leucine, N-acetyl-, Compd. With (1r)-1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline (1:1)

5. (r)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline Acetyl-l-leucinate

6. (2s)-2-acetamido-4-methylpentanoic Acid;(1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

7. Mfcd11973628

8. Akos015900369

9. As-75088

10. F15233

11. Q-101022

12. (1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline; (2s)-2-acetamido-4-methylpentanoic Acid

2.3 Create Date
2011-05-03
3 Chemical and Physical Properties
Molecular Weight 516.6 g/mol
Molecular Formula C28H40N2O7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass516.28355162 g/mol
Monoisotopic Mass516.28355162 g/mol
Topological Polar Surface Area115 Ų
Heavy Atom Count37
Formal Charge0
Complexity584
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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