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Chemistry

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Also known as: Iturelix, 112568-12-4, Orf 23541, Nal-lys anatagonist, Orf-32541, Antide acetate

Molecular Formula

C₈₂H₁₀₈ClN₁₇O₁₄

Molecular Weight

1591.3 g/mol

InChI Key

QRYFGTULTGLGHU-NBERXCRTSA-N

FDA UNII

94055UOQ3Y

1 2D Structure

Antide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide

2.1.2 InChI

InChI=1S/C82H108ClN17O14/c1-50(2)41-65(76(108)95-64(26-11-12-37-88-51(3)4)82(114)100-40-18-27-70(100)81(113)91-52(5)71(84)103)96-75(107)63(25-10-14-39-90-73(105)60-23-17-36-87-48-60)93-74(106)62(24-9-13-38-89-72(104)59-22-16-35-86-47-59)94-80(112)69(49-101)99-79(111)68(45-56-19-15-34-85-46-56)98-78(110)67(43-54-29-32-61(83)33-30-54)97-77(109)66(92-53(6)102)44-55-28-31-57-20-7-8-21-58(57)42-55/h7-8,15-17,19-23,28-36,42,46-48,50-52,62-70,88,101H,9-14,18,24-27,37-41,43-45,49H2,1-6H3,(H2,84,103)(H,89,104)(H,90,105)(H,91,113)(H,92,102)(H,93,106)(H,94,112)(H,95,108)(H,96,107)(H,97,109)(H,98,110)(H,99,111)/t52-,62+,63-,64+,65+,66-,67-,68-,69+,70+/m1/s1

2.1.3 InChI Key

QRYFGTULTGLGHU-NBERXCRTSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCCNC(=O)C2=CN=CC=C2)NC(=O)C(CCCCNC(=O)C3=CN=CC=C3)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C

2.1.5 Isomeric SMILES

C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)C2=CN=CC=C2)NC(=O)[C@H](CCCCNC(=O)C3=CN=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CN=CC=C4)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C

2.2 Other Identifiers

2.2.1 UNII

94055UOQ3Y

2.3 Synonyms

2.3.1 MeSH Synonyms

1. A8802 Compound

2. Iturelix

3. N-ac-nal(1)-4-cl-phe(2)-pal(3)-nic-lys(5)-nic-lys(6)-leu(7)-i-lys(8)-pro(9)-ala(10)-nh2

4. N-ac-nal(1)-4-cl-phe(2)-pal(3)-ser(4)-nic-lys(5)-nic-lys(6)-leu(7)-i-lys(8)-pro(9)-ala(10)-nh2

5. Nal-lys-gnrh

6. Nal-lys-gnrhant

7. Orf 23541

8. Orf-23541

2.3.2 Depositor-Supplied Synonyms

1. Iturelix

2. 112568-12-4

3. Orf 23541

4. Nal-lys Anatagonist

5. Orf-32541

6. Antide Acetate

7. 94055uoq3y

8. Nal-lys-gnrhant

9. (n-acetyl-3-(naphhalen-2-yl)-d-alanyl)-p-chloro-d-phenylalanyl-3-(3-pyridyl)-d-alanyl-l-seryl-n(sup 6)-nicotinyl-l-lysyl-n(sup 6)-nicotinyl-d-lysyl-l-leucyl-n(sup 6)-isopropyl-l-lysyl-l-prolyl-d-alaninamide

10. Nal-lys-gnrh

11. D-alaninamide, N-acetyl-3-(2-naphthalenyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridinyl)-d-alanyl-l-seryl-n6-(3-pyridinylcarbonyl)-l-lysyl-n6-(3-pyridinylcarbonyl)-d-lysyl-l-leucyl-n6-(1-meth Ylethyl)-l-lysyl-l-prolyl-

12. Orf-23541

13. Iturelix [usan:inn]

14. Brn 4866881

15. Unii-94055uoq3y

16. Iturelix [usan]

17. Iturelix [inn]

18. Iturelix [who-dd]

19. D-alaninamide, N-acetyl-3-(2-naphthalenyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridinyl)-d-alanyl-l-seryl-n6-(3-pyridinylcarbonyl)-l-lysyl-n6-(3-pyridinylcarbonyl)-d-lysyl-l-leucyl-n6-(1-methylethyl)-l-lysyl-l-prolyl-

20. N-ac-nal(1)-4-cl-phe(2)-pal(3)-ser(4)-nic-lys(5)-nic-lys(6)-leu(7)-i-lys(8)-pro(9)-ala(10)-nh2

21. Gtpl3854

22. Schembl1649367

23. Chembl3989438

24. Dtxsid201033848

25. Akos015896023

26. D-alaninamide, N-acetyl-3-(2-naphthalenyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridinyl)-d-alanyl-l-seryl-n(sup 6)-(3-pyridinylcarbonyl)-l-lysyl-n(sup 6)-(3-pyridinylcarbonyl)-d-lysyl-l-leucyl-n(sup 6)-(1-methylethyl)-l-lysyl-l-prolyl-

27. D-alaninamide, N-acetyl-3-(naphthalenyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridinyl)-d-alanyl-l-seryl-n(sup 6)-3-pyridinylcarbonyl)-l-lysyl-n(sup 6)-(3-pyridinylcarbonyl)-d-lysyl-l-leucyl-n(sup 6)-(1-methylethyl)-l-lysyl-l-prolyl-

28. 568a124

29. D 21074

30. Q27888363

31. N-acetyl-3-(2-naphthyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridyl)-d-alanyl-l-seryl-n6-nicotinoyl-l-lysyl-n6-nicotinoyl-d-lysyl-l-leucyl-n6-isopropyl-l-lysyl-l-prolyl-d-alaninamide

2.4 Create Date

2007-07-03

3 Chemical and Physical Properties

Molecular Formula	C₈₂H₁₀₈ClN₁₇O₁₄
Molecular Weight	1591.3 g/mol
XLogP3	5
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	46
Exact Mass	1589.7950189 g/mol
Monoisotopic Mass	1589.7950189 g/mol
Topological Polar Surface Area	454 Å²
Heavy Atom Count	114
Formal Charge	0
Complexity	3110
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
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

Hormone Antagonists

Chemical substances which inhibit the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites. (See all compounds classified as Hormone Antagonists.)

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