DSSTox_CID_31517

Synopsis, Chemistry

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Also known as: 38234-21-8, Fertirelina, Fertireline, Fertirelinum, Fertireline [inn-french], Fertirelin [inn:ban]

Molecular Formula

C₅₅H₇₆N₁₆O₁₂

Molecular Weight

1153.3 g/mol

InChI Key

DGCPIBPDYFLAAX-YTAGXALCSA-N

1 2D Structure

DSSTox_CID_31517

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

2.1.2 InChI

InChI=1S/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

2.1.3 InChI Key

DGCPIBPDYFLAAX-YTAGXALCSA-N

2.1.4 Canonical SMILES

CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6

2.1.5 Isomeric SMILES

CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 9-(n)-et-pronh2-10-des-glynh2-lhrh

2. 9-n-et-pronh2-lhrh

3. Desgly(10)-pro(9)-lhrh Ethylamide

4. Dgnh-lhrh

5. Fertilerine

6. Fertilerine Acetate

7. Fertirelin Acetate

8. Gnrh, (n)-et-pronh2(9)-

9. Gnrh, N-et-pronh2(9)-

10. Lhrh, (n)-et-pronh2(9)-

11. Lhrh, (n)-ethylprolinamide(9)-des-glycinamide(10)-

12. Lhrh, N-et-pronh2(9)-des-gly(10)-

13. Lhrh, N-ethylprolinamide(9)-

14. Tap 031

15. Tap-031

2.2.2 Depositor-Supplied Synonyms

1. 38234-21-8

2. Fertirelina

3. Fertireline

4. Fertirelinum

5. Fertireline [inn-french]

6. Fertirelin [inn:ban]

7. Fertirelinum [inn-latin]

8. Fertirelina [inn-spanish]

9. Unii-q041ao6t91

10. 9-(n-ethyl-l-prolinamide)-10-deglycinamide

11. Fertirelin (inn)

12. Dsstox_cid_31517

13. Dsstox_rid_97402

14. Dsstox_gsid_57728

15. Gtpl9341

16. Chembl3272563

17. Dtxsid8057728

18. Tap 031

19. Tap-031

20. Chebi:177856

21. (des-gly10,pro-nhet9)-lhrh

22. Q041ao6t91

23. Tox21_113925

24. Akos015896030

25. Ncgc00262930-01

26. Cas-38234-21-8

27. D07957

28. A824075

29. Q27286835

30. 9-(n-ethyl-l-prolinamide)-10-deglycinamide Luteinizing Hormone Releasing Factor

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₅₅H₇₆N₁₆O₁₂
Molecular Weight	1153.3 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	30
Exact Mass	1152.58286192 g/mol
Monoisotopic Mass	1152.58286192 g/mol
Topological Polar Surface Area	432 Å²
Heavy Atom Count	83
Formal Charge	0
Complexity	2280
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1