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ACTIVE PHARMA INGREDIENTS

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Also known as: 94825-57-7, Acetic acid;(2r)-2-[[(2s)-2-[[2-[[(2r)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid, Mfcd00133947, Dtxsid70746721, Tyr-d-ala-gly-phe-d-leu acetate salt, [d-ala2, d-leu5]-enkephalin acetate salt, >=95% (hplc)

Molecular Formula

C₃₁H₄₃N₅O₉

Molecular Weight

629.7 g/mol

InChI Key

YRZBXSPTRALQEX-IIKZURRYSA-N

1 2D Structure

D-Ala2 D-Leu5-Enkephalin Acetate Salt

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetic acid;(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

2.1.2 InChI

InChI=1S/C29H39N5O7.C2H4O2/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20;1-2(3)4/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41);1H3,(H,3,4)/t18-,22+,23+,24-;/m1./s1

2.1.3 InChI Key

YRZBXSPTRALQEX-IIKZURRYSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N.CC(=O)O

2.1.5 Isomeric SMILES

C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N.CC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 94825-57-7

2. Acetic Acid;(2r)-2-[[(2s)-2-[[2-[[(2r)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic Acid

3. Mfcd00133947

4. Dtxsid70746721

5. Tyr-d-ala-gly-phe-d-leu Acetate Salt

6. [d-ala2, D-leu5]-enkephalin Acetate Salt, >=95% (hplc)

7. D-leucine, L-tyrosyl-d-alanylglycyl-l-phenylalanyl-, Acetate (1:1)

8. L-tyrosyl-d-alanylglycyl-l-phenylalanyl-d-leucine--acetic Acid (1/1)

9. (2r,5s,11r,14s)-14-amino-5-benzyl-15-(4-hydroxyphenyl)-2-isobutyl-11-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecan-1-oic Acid Compound With Acetic Acid (1:1)

2.3 Create Date

2013-05-17

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₄₃N₅O₉
Molecular Weight	629.7 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	15
Exact Mass	629.30607797 g/mol
Monoisotopic Mass	629.30607797 g/mol
Topological Polar Surface Area	237 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	916
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2