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Dalda

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Chemistry

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Also known as: Dalda, 118476-85-0, 68425-36-5, Tyrosyl-arginyl-phenylalanyl-lysinamide, Chembl60444, (2s)-6-amino-2-[[(2s)-2-[[(2r)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

Molecular Formula

C₃₀H₄₅N₉O₅

Molecular Weight

611.7 g/mol

InChI Key

UEVAHGMTRWGMTB-JBXUNAHCSA-N

1 2D Structure

Dalda

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

2.1.2 InChI

InChI=1S/C30H45N9O5/c31-15-5-4-9-23(26(33)41)37-29(44)25(18-19-7-2-1-3-8-19)39-28(43)24(10-6-16-36-30(34)35)38-27(42)22(32)17-20-11-13-21(40)14-12-20/h1-3,7-8,11-14,22-25,40H,4-6,9-10,15-18,31-32H2,(H2,33,41)(H,37,44)(H,38,42)(H,39,43)(H4,34,35,36)/t22-,23-,24+,25-/m0/s1

2.1.3 InChI Key

UEVAHGMTRWGMTB-JBXUNAHCSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CC(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)N

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Dalda

2. Tyr-arg-phe-lys-nh2

3. Tyrosyl-arginyl-phenylalanyl-lysinamide

2.2.2 Depositor-Supplied Synonyms

1. Dalda

2. 118476-85-0

3. 68425-36-5

4. Tyrosyl-arginyl-phenylalanyl-lysinamide

5. Chembl60444

6. (2s)-6-amino-2-[[(2s)-2-[[(2r)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

7. Tyr-arg-phe-lys-nh2

8. Cas_122222

9. Nsc_122222

10. Hydrogenated Peanut Oil

11. (d-arg2,lys4)-dermorphin (1-4) Amide

12. Oils, Peanut, Hydrogenated

13. Unii-fs8087fl3x

14. L-lysinamide, L-tyrosyl-d-arginyl-l-phenylalanyl-

15. Fs8087fl3x

16. Schembl8975803

17. Bdbm85737

18. Dtxsid001045851

19. Einecs 270-350-9

20. Bdbm50016867

21. Mfcd00144042

22. Zinc14951239

23. (d-arg2,lys4) Dermorphin Fragment*1-4 Am Ide

24. (s)-6-amino-2-((s)-2-{(r)-2-[(s)-2-amino-3-(4-hydroxy-phenyl)-propionylamino]-5-guanidino-pentanoylamino}-3-phenyl-propionylamino)-hexanoic Acid Amide

25. 6-amino-2-[1-[1-[1-amino-2-(4-hydroxyphenyl)-(1s)-ethylcarboxamido]-4-amino(imino)methylamino-(1r)-butylcarboxamido]-2-phenyl-(1s)-ethylcarboxamido]-(2s)-hexanamide

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₅N₉O₅
Molecular Weight	611.7 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	19
Exact Mass	611.35436557 g/mol
Monoisotopic Mass	611.35436557 g/mol
Topological Polar Surface Area	267 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	932
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	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Analgesics

Compounds capable of relieving pain without the loss of CONSCIOUSNESS. (See all compounds classified as Analgesics.)

Anti-Arrhythmia Agents

Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade. (See all compounds classified as Anti-Arrhythmia Agents.)

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