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Alisporivir intermediate-1

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Alisporivir intermediate-1 is an intermediate in the synthesis of Alisporivir, which is used to treat inflammation and viral diseases.

Category

Others

Catalog number

BAT-009173

CAS number

882506-05-0

Molecular Formula

C74H132N12O17

Molecular Weight

1461.91

Specification

IUPAC Name

methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[ethyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate

Synonyms

Alisporivir-1; D-Ala-Val-Val-Leu-Ala-D-Ala-Leu-Leu-Val-Aaa-Abu

Appearance

White Lyophilized Powder

Purity

≥98%

Density

1.1±0.1 g/cm3

Boiling Point

1307.2±65.0°C at 760 mmHg

Sequence

DAVVLADALLV-Aaa-Abu

Storage

Store at -20°C

Solubility

Soluble in Water

InChI

InChI=1S/C74H132N12O17/c1-32-35-36-47(16)61(102-51(20)87)60(65(92)77-52(33-2)68(95)79(24)40-56(88)101-31)85(30)72(99)59(46(14)15)84(29)70(97)55(39-43(8)9)83(28)69(96)54(38-42(6)7)82(27)66(93)49(18)76-62(89)48(17)75-63(90)53(37-41(4)5)81(26)71(98)57(44(10)11)78-64(91)58(45(12)13)86(34-3)67(94)50(19)80(25)73(100)103-74(21,22)23/h32,35,41-50,52-55,57-61H,33-34,36-40H2,1-31H3,(H,75,90)(H,76,89)(H,77,92)(H,78,91)/b35-32+/t47-,48+,49-,50-,52+,53+,54+,55+,57+,58+,59+,60+,61-/m1/s1

InChI Key

VJCXXMOVYUECHI-FNVMUSLKSA-N

Canonical SMILES

CCC(C(=O)N(C)CC(=O)OC)NC(=O)C(C(C(C)CC=CC)OC(=O)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(CC)C(=O)C(C)N(C)C(=O)OC(C)(C)C