Belnacasan

C24H33ClN4O6CAS 273404-37-8509.00 g/mol

Open in Covalent MOL file
OOONHONOHNONH2Cl
AcetalAmideAryl halideEsterEtherLactonePrimary amine

Properties

Molecular formula
C24H33ClN4O6
Molar mass
509.00 g/mol
Exact mass
508.2089 Da
logP
1.85Crippen estimate
Polar surface area
140.1 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
7
Stereocentres
R, S, S, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
273404-37-8
SMILES
CCO[C@H]1[C@H](CC(=O)O1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)(C)C)NC(=O)C3=CC(=C(C=C3)N)Cl
InChIKey
SJDDOCKBXFJEJB-MOKWFATOSA-N
InChI
InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.75 (d, J = 1.6 Hz, 1H), 7.63 (dd, J = 7.7, 1.6 Hz, 1H), 6.69 (d, J = 7.7 Hz, 1H), 6.68 (d, J = 7.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.11 (qd, J = 7.0, 5.0 Hz, 1H), 4.73 (d, J = 5.0 Hz, 1H), 4.26 (t, J = 7.0 Hz, 1H), 3.60 (br s, 2H), 3.45 (q, J = 7.0 Hz, 2H), 3.41 (t, J = 7.0 Hz, 2H), 2.77 (d, J = 7.0 Hz, 2H), 2.16 (q, J = 7.0 Hz, 2H), 1.91 (quint, J = 7.0 Hz, 2H), 1.19 (t, J = 7.0 Hz, 3H), 0.86 (s, 9H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 177.8, 172.1, 171.6, 166.8, 150.2, 128.2, 126.6, 126.0, 124.4, 121.5, 116.1, 67.0, 67.0, 63.0, 52.2, 44.8, 32.8, 28.5, 25.8, 23.3, 23.1, 14.7.
[M + H]+
[M + H]+ Calcd for C24H34ClN4O6 509.2161
[M + Na]+
[M + Na]+ Calcd for C24H33ClN4NaO6 531.1981
[M − H]−
[M − H]− Calcd for C24H32ClN4O6 507.2016
Elemental analysis
Anal. Calcd for C24H33ClN4O6: C, 56.63; H, 6.54; N, 11.01.

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Names and synonyms

3 names
  • Vx 765
  • L-Prolinamide, N-(4-amino-3-chlorobenzoyl)-3-methyl-L-valyl-N-[(2R,3S)-2-ethoxytetrahydro-5-oxo-3-furanyl]-
  • N-(4-Amino-3-chlorobenzoyl)-3-methyl-L-valyl-N-[(2R,3S)-2-ethoxytetrahydro-5-oxo-3-furanyl]-L-prolinamide

Work with Belnacasan

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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