Ibodutant

CAS Registry Number®

522664-63-7
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CAS Name

Ibodutant

Molecular Formula

C37H48N4O4S

Molecular Mass

644.87

Cite this Page

Ibodutant.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=522664-63-7 (retrieved 2024-04-30) (CAS RN: 522664-63-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    195-196 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1

InChIKey

InChIKey=YQYSVMKCMIUCHY-WJOKGBTCSA-N

SMILES

N(C(=O)C=1SC=2C(C1)=CC=C(C)C2)C3(C(N[C@H](CC4=CC=CC=C4)C(NCC5CCN(CC6CCOCC6)CC5)=O)=O)CCCC3

Canonical SMILES

O=C(NC1(C(=O)NC(C(=O)NCC2CCN(CC2)CC3CCOCC3)CC=4C=CC=CC4)CCCC1)C=5SC=6C=C(C=CC6C5)C

Other Names for this Substance

  • Benzo[b]thiophene-2-carboxamide, 6-methyl-N-[1-[[[(1R)-2-oxo-1-(phenylmethyl)-2-[[[1-[(tetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl]methyl]amino]ethyl]amino]carbonyl]cyclopentyl]-
  • 6-Methyl-N-[1-[[[(1R)-2-oxo-1-(phenylmethyl)-2-[[[1-[(tetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl]methyl]amino]ethyl]amino]carbonyl]cyclopentyl]benzo[b]thiophene-2-carboxamide
  • MEN 15596
  • Ibodutant

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