CAS 1662688-20-1

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Also known as: 1662688-20-1, 892-611-1, Fmoc-l-lys[oct-(otbu)-glu-(otbu)-aeea-aeea]-oh, (3s,30s)-3-carboxy-30-[(1,1-dimethylethoxy)carbonyl]-9,18,27,32-tetraoxo-49-(1,1-dimethylethyl) 1-(9h-fluoren-9-ylmethyl)-11,14,20,23-tetraoxa-2,8,17,26,31-pentaazanonatetracontanedioic acid ester, (2s)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[2-[2-[[2-[2-[2-[[(4s)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid, (2s)-6-[2-(2-{2-[2-(2-{2-[(4s)-5-(tert-butoxy)-4-[18-(tert-butoxy)-18-oxooctadecanamido]-5-oxopentanamido]ethoxy}ethoxy)acetamido]ethoxy}ethoxy)acetamido]-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)hexanoic acid

Molecular Formula

C₆₄H₁₀₁N₅O₁₆

Molecular Weight

1196.5 g/mol

InChI Key

COTQASXXEXJBOM-PJYGOTMFSA-N

FDA UNII

K6W5NJ5JYJ

1 2D Structure

CAS 1662688-20-1

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-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid

2.1.2 InChI

InChI=1S/C64H101N5O16/c1-63(2,3)84-59(74)33-20-18-16-14-12-10-8-7-9-11-13-15-17-19-32-56(71)68-54(61(77)85-64(4,5)6)34-35-55(70)66-37-39-79-41-44-82-47-58(73)67-38-40-80-42-43-81-46-57(72)65-36-26-25-31-53(60(75)76)69-62(78)83-45-52-50-29-23-21-27-48(50)49-28-22-24-30-51(49)52/h21-24,27-30,52-54H,7-20,25-26,31-47H2,1-6H3,(H,65,72)(H,66,70)(H,67,73)(H,68,71)(H,69,78)(H,75,76)/t53-,54-/m0/s1

2.1.3 InChI Key

COTQASXXEXJBOM-PJYGOTMFSA-N

2.2 Other Identifiers

2.2.1 UNII

K6W5NJ5JYJ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1662688-20-1

2. 892-611-1

3. Fmoc-l-lys[oct-(otbu)-glu-(otbu)-aeea-aeea]-oh

4. (3s,30s)-3-carboxy-30-[(1,1-dimethylethoxy)carbonyl]-9,18,27,32-tetraoxo-49-(1,1-dimethylethyl) 1-(9h-fluoren-9-ylmethyl)-11,14,20,23-tetraoxa-2,8,17,26,31-pentaazanonatetracontanedioic Acid Ester

5. (2s)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[2-[2-[[2-[2-[2-[[(4s)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic Acid

6. (2s)-6-[2-(2-{2-[2-(2-{2-[(4s)-5-(tert-butoxy)-4-[18-(tert-butoxy)-18-oxooctadecanamido]-5-oxopentanamido]ethoxy}ethoxy)acetamido]ethoxy}ethoxy)acetamido]-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)hexanoic Acid

7. (2s)-6-[2-(2-{2-[2-(2-{2-[(4s)-5-(tert-butoxy)-4-[18-(tert-butoxy)-18-oxooctadecanamido]-5-oxopentanamido]ethoxy}ethoxy)acetamido]ethoxy}ethoxy)acetamido]-2-{[(9h-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic Acid

8. K6w5nj5jyj

9. Schembl23014554

10. Mfcd34563738

11. Fmoc-l-lys(ggu-l-glu(aa-aa)-oh

12. Hy-w615153

13. 49-(1,1-dimethylethyl) 1-(9h-fluoren-9-ylmethyl) (3s,30s)-3-carboxy-30-[(1,1-dimethylethoxy)carbonyl]-9,18,27,32-tetraoxo-11,14,20,23-tetraoxa-2,8,17,26,31-pentaazanonatetracontanedioate

14. Bp-29014

15. Bs-47320

16. Pd212918

17. Db-385666

18. E79904

19. Fmoc-lys(tbuo-ste-glu(aeea-aeea)-otbu)-oh

20. Fmoc-l-lys [oct-(otbu)-glu-(otbu)-aeea-aeea]-oh

21. (3s,?30s)?-3-?carboxy-?30-?[(1,?1-?dimethylethoxy)?carbonyl]?-?9,?18,?27,?32-?tetraoxo-?49-?(1,?1-?dimethylethyl) 1-?(9h-?fluoren-?9-?ylmethyl)-11,?14,?20,?23-?tetraoxa-?2,?8,?17,?26,?31-?pentaazanonatetracon?tanedioic Acid Ester

22. 11,14,20,23-tetraoxa-2,8,17,26,31-pentaazanonatetracontanedioic Acid, 3-carboxy-30-[(1,1-dimethylethoxy)carbonyl]-9,18,27,32-tetraoxo-, 49-(1,1-dimethylethyl) 1-(9h-fluoren-9-ylmethyl) Ester, (3s,30s)-

2.4 Create Date

2020-02-12

3 Chemical and Physical Properties

Molecular Formula	C₆₄H₁₀₁N₅O₁₆
Molecular Weight	1196.5 g/mol
XLogP3	9.7
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	52
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	282
Heavy Atom Count	85
Formal Charge	0
Complexity	1910
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