3-Chloro-N-{(1S)-2-[(N,N-dimethylglycyl)amino]-1-[(4-{8-[(1S)-1-hydroxyethyl]imidazo[1,2-A]pyridin-2-yl}phenyl)methyl]ethyl}-4-[(1-methylethyl)oxy]benzamide

C32H38ClN5O4CAS 1088965-37-0592.14 g/mol

Open in Covalent MOL file
NNNHONNHOOClOH
AlcoholAmideAryl halideEtherTertiary amine

Properties

Molecular formula
C32H38ClN5O4
Molar mass
592.14 g/mol
Exact mass
591.2612 Da
logP
4.51Crippen estimate
Polar surface area
108.2 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
12
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1088965-37-0
SMILES
C[C@@H](C1=CC=CN2C1=NC(=C2)C3=CC=C(C=C3)C[C@@H](CNC(=O)CN(C)C)NC(=O)C4=CC(=C(C=C4)OC(C)C)Cl)O
InChIKey
WHMXDBPHBVLYRC-OFVILXPXSA-N
InChI
InChI=1S/C32H38ClN5O4/c1-20(2)42-29-13-12-24(16-27(29)33)32(41)35-25(17-34-30(40)19-37(4)5)15-22-8-10-23(11-9-22)28-18-38-14-6-7-26(21(3)39)31(38)36-28/h6-14,16,18,20-21,25,39H,15,17,19H2,1-5H3,(H,34,40)(H,35,41)/t21-,25-/m0/s1
Characterization data

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

[M + H]+
[M + H]+ Calcd for C32H39ClN5O4 592.2685
[M + Na]+
[M + Na]+ Calcd for C32H38ClN5NaO4 614.2505
[M − H]−
[M − H]− Calcd for C32H37ClN5O4 590.2540
Elemental analysis
Anal. Calcd for C32H38ClN5O4: C, 64.91; H, 6.47; N, 11.83.

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Work with 3-Chloro-N-{(1S)-2-[(N,N-dimethylglycyl)amino]-1-[(4-{8-[(1S)-1-hydroxyethyl]imidazo[1,2-A]pyridin-2-yl}phenyl)methyl]ethyl}-4-[(1-methylethyl)oxy]benzamide

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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