Faldaprevir

CAS Registry Number®

801283-95-4
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CAS Name

Faldaprevir

Molecular Formula

C40H49BrN6O9S

Molecular Mass

869.82

Cite this Page

Faldaprevir.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=801283-95-4 (retrieved 2024-05-02) (CAS RN: 801283-95-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    235 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1

InChIKey

InChIKey=LLGDPTDZOVKFDU-XUHJSTDZSA-N

SMILES

N(C(=O)[C@H]1N(C([C@@H](NC(OC2CCCC2)=O)C(C)(C)C)=O)C[C@H](OC=3C4=C(N=C(C3)C=5N=C(NC(C(C)C)=O)SC5)C(Br)=C(OC)C=C4)C1)[C@@]6(C(O)=O)[C@H](C=C)C6

Canonical SMILES

O=C(OC1CCCC1)NC(C(=O)N2CC(OC3=CC(=NC4=C(Br)C(OC)=CC=C34)C=5N=C(SC5)NC(=O)C(C)C)CC2C(=O)NC6(C(=O)O)CC6C=C)C(C)(C)C

Other Names for this Substance

  • Cyclopropanecarboxylic acid, N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[[8-bromo-7-methoxy-2-[2-[(2-methyl-1-oxopropyl)amino]-4-thiazolyl]-4-quinolinyl]oxy]-L-prolyl-1-amino-2-ethenyl-, (1R,2S)-
  • BI 201335
  • Faldaprevir
  • BI 1335

Deleted or Replaced CAS Registry Numbers

1214735-15-5

CAS INSIGHTSTM
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