CAS 141109-12-8

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41 Related Intermediates

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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

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 Formula	C₂₈H₄₀N₂O₇
Molecular Weight	516.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	516.28355162 g/mol
Monoisotopic Mass	516.28355162 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	584
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2