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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

Antide
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 Weight 1591.3 g/mol
Molecular Formula C82H108ClN17O14
XLogP35
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count18
Rotatable Bond Count46
Exact Mass1589.7950189 g/mol
Monoisotopic Mass1589.7950189 g/mol
Topological Polar Surface Area454 Ų
Heavy Atom Count114
Formal Charge0
Complexity3110
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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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