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CAS 141109-12-8 manufacturers and suppliers on PharmaCompass

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LMGYIXCUQYTPKM-NDOMUHJGSA-N
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

1 2D Structure

LMGYIXCUQYTPKM-NDOMUHJGSA-N

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
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