CAS 2915356-76-0

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Also known as: 2915356-76-0, 628f25fnz3, Fmoc-l-lys[c20-otbu-l-glu(otbu)-aa-aa]-oh, Refchem:1085484, Tirzepatide sidechain, (25s,52s)-52-((((9h-fluoren-9-yl)methoxy)carbonyl)amino)-25-(tert-butoxycarbonyl)-2,2-dimethyl-4,23,28,37,46-pentaoxo-3,32,35,41,44-pentaoxa-24,29,38,47-tetraazatripentacontan-53-oic acid

Molecular Formula

C₆₆H₁₀₅N₅O₁₆

Molecular Weight

1224.6 g/mol

InChI Key

YWLOWAZATOAHDO-ATMVKLMESA-N

FDA UNII

628F25FNZ3

1 2D Structure

CAS 2915356-76-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid

2.1.2 InChI

InChI=1S/C66H105N5O16/c1-65(2,3)86-61(76)35-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-34-58(73)70-56(63(79)87-66(4,5)6)36-37-57(72)68-39-41-81-43-46-84-49-60(75)69-40-42-82-44-45-83-48-59(74)67-38-28-27-33-55(62(77)78)71-64(80)85-47-54-52-31-25-23-29-50(52)51-30-24-26-32-53(51)54/h23-26,29-32,54-56H,7-22,27-28,33-49H2,1-6H3,(H,67,74)(H,68,72)(H,69,75)(H,70,73)(H,71,80)(H,77,78)/t55-,56-/m0/s1

2.1.3 InChI Key

YWLOWAZATOAHDO-ATMVKLMESA-N

2.2 Other Identifiers

2.2.1 UNII

628F25FNZ3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2915356-76-0

2. 628f25fnz3

3. Fmoc-l-lys[c20-otbu-l-glu(otbu)-aa-aa]-oh

4. Refchem:1085484

5. Tirzepatide Sidechain

6. (25s,52s)-52-((((9h-fluoren-9-yl)methoxy)carbonyl)amino)-25-(tert-butoxycarbonyl)-2,2-dimethyl-4,23,28,37,46-pentaoxo-3,32,35,41,44-pentaoxa-24,29,38,47-tetraazatripentacontan-53-oic Acid

7. Fmoc-lys(c20-0tbu-glu (otbu)-aeeac-aeeac)-oh

8. Schembl22289774

9. Schembl30215718

10. Schembl30951506

11. Mfcd35612817

12. Bp-44015

13. H64645

14. (2s)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[2-[2-[[2-[2-[2-[[(4s)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic Acid

15. 28,31,37,40,51-pentaoxa-20,25,34,43,49-pentaazadopentacontane-1,21,48-tricarboxylic Acid, 48-amino-52-(9h-fluoren-9-yl)-19,24,33,42,50-pentaoxo-, 1,21-bis(1,1-dimethylethyl), (21s,48s)-

2.4 Create Date

2020-09-28

3 Chemical and Physical Properties

Molecular Formula	C₆₆H₁₀₅N₅O₁₆
Molecular Weight	1224.6 g/mol
XLogP3	10.8
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	54
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	282
Heavy Atom Count	87
Formal Charge	0
Complexity	1940
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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