Fexapotide triflutate

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Also known as: Fexapotide triflutate [usan], 98lva678me, Nx-1207 trifluoroacetate, 1609252-56-3, Fexapotide triflutate (usan), Unii-98lva678me

Molecular Formula

C₁₀₀H₁₆₈F₁₅N₂₇O₃₅S

Molecular Weight

2625.6 g/mol

InChI Key

IBMWAUVJJROIMB-IWEBAUSJSA-N

FDA UNII

98LVA678ME

1 2D Structure

Fexapotide triflutate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

2.1.2 InChI

InChI=1S/C90H163N27O25S.5C2HF3O2/c1-15-48(12)68(95)84(137)110-60(41-67(123)124)81(134)105-55(28-31-64(93)119)75(128)104-56(29-32-65(94)120)77(130)115-69(47(10)11)85(138)111-59(39-45(6)7)80(133)113-62(42-118)82(135)103-54(27-23-37-101-90(98)99)76(129)116-70(49(13)16-2)86(139)108-52(25-19-21-35-92)73(126)109-58(38-44(4)5)79(132)106-57(30-33-66(121)122)78(131)117-71(50(14)17-3)87(140)107-51(24-18-20-34-91)72(125)102-53(26-22-36-100-89(96)97)74(127)114-63(43-143)83(136)112-61(88(141)142)40-46(8)9;5*3-2(4,5)1(6)7/h44-63,68-71,118,143H,15-43,91-92,95H2,1-14H3,(H2,93,119)(H2,94,120)(H,102,125)(H,103,135)(H,104,128)(H,105,134)(H,106,132)(H,107,140)(H,108,139)(H,109,126)(H,110,137)(H,111,138)(H,112,136)(H,113,133)(H,114,127)(H,115,130)(H,116,129)(H,117,131)(H,121,122)(H,123,124)(H,141,142)(H4,96,97,100)(H4,98,99,101);5*(H,6,7)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,68-,69-,70-,71-;;;;;/m0...../s1

2.1.3 InChI Key

IBMWAUVJJROIMB-IWEBAUSJSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)O)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)O)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

2.2 Other Identifiers

2.2.1 UNII

98LVA678ME

2.3 Synonyms

2.3.1 MeSH Synonyms

1. L-leucine, L-isoleucyl-l-alpha-aspartyl-l-glutaminyl-l-glutaminyl-l-valyl-l-leucyl-l-seryl-l-arginyl-l-isoleucyl-l-lysyl-l-leucyl-l-alpha-glutamyl-l-isoleucyl-l-lysyl-l-arginyl-l-cysteinyl-, 2,2,2-trifluoroacetate (1:5)

2.3.2 Depositor-Supplied Synonyms

1. Fexapotide Triflutate [usan]

2. 98lva678me

3. Nx-1207 Trifluoroacetate

4. 1609252-56-3

5. Fexapotide Triflutate (usan)

6. Unii-98lva678me

7. Chembl3707309

8. Fexapotide Triflutate [who-dd]

9. D11248

10. Ile-asp-gln-gln-val-leu-ser-arg-ile-lys-leu-glu-ile-lys-arg-cys-leu Trifluoroacetate

11. L-isoleucyl-l-alpha-aspartyl-l-glutaminyl-l-glutaminyl-l-valyl-l-leucyl-l-seryl-l-arginyl-l-isoleucyl-l-lysyl-l-leucyl-l-alpha-glutamyl-l-isoleucyl-l-lysyl-l-arginyl-l-cysteinyl-l-leucine Pentakis(2,2,2-trifluoroacetate)

12. L-leucine, L-isoleucyl-l-.alpha.-aspartyl-l-glutaminyl-l-glutaminyl-l-valyl-l-leucyl-l-seryl-l-arginyl-l-isoleucyl-l-lysyl-l-leucyl-l-.alpha.-glutamyl-l-isoleucyl-l-lysyl-l-arginyl-l-cysteinyl-, 2,2,2-trifluoroacetate (1:5)

13. L-leucine, L-isoleucyl-l-alpha-aspartyl-l-glutaminyl-l-glutaminyl-l-valyl-l-leucyl-l-seryl-l-arginyl-l-isoleucyl-l-lysyl-l-leucyl-l-alpha-glutamyl-l-isoleucyl-l-lysyl-l-arginyl-l-cysteinyl-, 2,2,2-trifluoroacetate (1:5)

2.4 Create Date

2015-10-24

3 Chemical and Physical Properties

Molecular Formula	C₁₀₀H₁₆₈F₁₅N₂₇O₃₅S
Molecular Weight	2625.6 g/mol
Hydrogen Bond Donor Count	37
Hydrogen Bond Acceptor Count	56
Rotatable Bond Count	77
Exact Mass	2625.1710886 g/mol
Monoisotopic Mass	2624.1677338 g/mol
Topological Polar Surface Area	1070 Å²
Heavy Atom Count	178
Formal Charge	0
Complexity	4290
Isotope Atom Count	0
Defined Atom Stereocenter Count	20
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	6

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Enzyme Activators

Compounds or factors that act on a specific enzyme to increase its activity. (See all compounds classified as Enzyme Activators.)

Urological Agents

Drugs used in the treatment of urological conditions and diseases such as URINARY INCONTINENCE and URINARY TRACT INFECTIONS. (See all compounds classified as Urological Agents.)